1/2005

VITA OF WILLIAM L. JORGENSEN  
 
Address:   
  Department of Chemistry
  Yale University
  P. O. Box 208107
  New Haven, Connecticut 06520-8118
 
 
 
Telephone:  (203) 432-6278
E-mail:  william.jorgensen@yale.edu
Date of Birth: October 5, 1949
Place of Birth: New York, New York
 

Education
 
 
A.B. in Chemistry, 1970:  Princeton University, Princeton, New Jersey
Ph.D. in Chemical Physics, 1975:  Harvard University, Cambridge, Massachusetts
 
 
Employment
 
 
1968-1970  Research Assistant, Princeton University. Computational methods in molecular quantum mechanics. 
  Advisor:  L. C. Allen.
1970-1975  Graduate student and briefly postdoctoral fellow, Harvard University.  Computer assisted synthetic 
  analysis and theoretical chemistry.  Advisor: E. J. Corey. 
1975-1979  Assistant Professor, Department of Chemistry, Purdue University. 
1979-1982 Associate Professor, Department of Chemistry, Purdue University. 
1982-1990 Professor, Department of Chemistry, Purdue University.
1984-1987 Head, Organic Chemistry Division, Purdue University.
1985-1990 Herbert C. Brown Professor of Chemistry, Purdue University 
1989  Visiting Professor, Harvard University.
1990-  Conkey P. Whitehead Professor of Chemistry, Yale University.
 

 Honors

   2004 Sato Memorial International Award - Pharmaceutical Society of Japan

   2004 Award in Computational Biology - Intl. Society for Quantum Biology & Pharmacology

   1998 ACS Award for Computers in Chemical and Pharmaceutical Research

   Fellow, American Association for the Advancement of Science, 1994

   1990 Arthur C. Cope Scholar Award, American Chemical Society (ACS)

   Special Creativity Award, National Science Foundation, 1990-1992

   Special Creativity Award, National Science Foundation, 1989-1991

   1986 Annual Medal of the International Academy of Quantum Molecular Sciences

   Camille and Henry Dreyfus Foundation Teacher-Scholar, 1978-1983

   Alfred P. Sloan Foundation Fellow, 1979-1981

   A.B. summa cum laude; McCay Prize (undergraduate)

 

 Editor

   Encyclopedia of Computational Chemistry, 2001-

   Journal of Computational Chemistry, 2002-2003

   Journal of Chemical Information and Computer Sciences, 2004-

  Journal of Chemical Information and Modeling (formerly JCICS), 2005-

   Journal of Chemical Theory and Computation, 2005-

 

 Member or Officer

   National Institutes of Health, Medicinal Chemistry A Study Section, 2001-2005

   American Chemical Society-

              Chairman-Elect, Computers in Chemistry Division, 2001; Chairman, 2002

   International Society for Quantum Biology and Pharmacology -

              Vice President, 2000; President 2001-2002

 

Memberships on Advisory Boards
 
     Analyst for Data Trace, Inc. (Chemtracts) 1986-1998

   Advisory Committee, NIH Regional NMR Center, 1986-90

   Scientific Advisory Board, Evans & Sutherland Inc., 1987-92

   Scientific Advisory Board, Ariad Pharmaceuticals, Inc., 1991-

   Scientific Advisory Board, Schrödinger Inc., 1996-

   Scientific Advisory Board and Founder, Rib-X Pharmaceutical Inc., 2001-

   Current Consultant: Pfizer Global Research, Pharmacia

   Past Consultant: Agouron Pharmaceuticals, Parke-Davis Inc.

   W. Gibbs Medal Nominating Committee, 2001-2004

  AAAS Electorate Nominating Committee, 2003-2006; Chair, 2004

  ACS Executive Director's Committee, 2004-
 

Editorial Advisory Boards:   Journal of the American Chemical Society, 1987-93

  CRC Critical Reviews in Theoretical Chemistry and Biophysics, 1987-93

   Journal of Physical Organic Chemistry, 1987-94

   Journal of Computational Chemistry, 1989-

   Theoretica Chimica Acta, 1990-94

   Theoretical Chemistry Accounts, 1997-2002

   Bioorganic and Medicinal Chemistry Letters, 1990-

   Bioorganic and Medicinal Chemistry, 1992-

   Journal of Computer Aided Molecular Design, 1992-

   Supramolecular Chemistry, 1992-

   Chemistry and Biology, 1994-

   Accounts of Chemical Research, 2001-

 

Memberships in Professional Societies    American Chemical Society

   American Association for the Advancement of Science

   International Society for Quantum Biology and Pharmacology

   Connecticut Academy of Arts and Sciences

 

 

Publications - W. L. Jorgensen   1. Structural and Energetic Predictions for Simple Hydrocarbons from the NDDO and CNDO Semiempirical Molecular Orbital Methods.
R. B. Davidson, W. L. Jorgensen, and L. C. Allen
J. Am. Chem. Soc., 92, 749 (1970).

2. Charge Distribution Characteristics of Attractive Dominant Barriers.
W. L. Jorgensen and L. C. Allen
Chem. Phys. Letts., 7, 483 (1970).

3. Charge Density Analysis of Rotational Barriers.
W. L. Jorgensen and L. C. Allen
J. Am. Chem. Soc., 93, 567 (1971).

4. Chemical Consequences of Orbital Interactions in Hydrocarbons Containing Unsaturatively Bridged Small Rings.
W. L. Jorgensen and W. T. Borden
J. Am. Chem. Soc., 95, 6649 (1973).

5. "The Organic Chemist's Book of Orbitals".
W. L. Jorgensen and L. Salem
Academic Press, New York, 1973.
In German, "Orbitale Organischer Molekule", Verlag Chemie. Weinheim/Bergstr., 1974.

6. Orbital Interactions in Molecules Containing Unsaturatively Bridged Cyclobutane and Bicyclobutane Rings.
W. L. Jorgensen and W. T. Borden
Tetrahedron Letters, 223 (1975).

7. Chemical Consequences of Orbital Interactions. II. Ethylene and Butadiene Bridged Polycyclic Hydrocarbons Contain Three- and Four-Membered Rings.
W. L. Jorgensen
J. Am. Chem. Soc., 97, 3082 (1975).

8. Computer-Assisted Synthetic Analysis.  Synthetic Strategies Based on Appendages and the Use of Reconnective Transforms.
E. J. Corey and W. L. Jorgensen
J. Am. Chem. Soc., 98, 189 (1976).

9. Computer-Assisted Synthetic Analysis.  Generation of Synthetic Sequences Involving Sequential Functional Group Interchanges.
E. J. Corey and W. L. Jorgensen
J. Am. Chem. Soc., 98, 203 (1976).

10. The Energetic Impact of Monohomoaromaticity.
W. L. Jorgensen
J. Am. Chem. Soc., 98, 6784 (1976).

11. The Behavior of Trishomocyclopropenyl Cations.
W. L. Jorgensen
Tetrahedron Letters, 3027 (1976).

12. The Structure and Stability of Coates' Cations.
W. L. Jorgensen
Tetrahedron Letters, 3033 (l976).

13. The Cyclic Structure of Monomeric Dilithioacetylene.
Y. Apeloig, P. v. R. Schleyer, J. S. Binkley, J. A. Pople, and W. L. Jorgensen
Tetrahedron Letters, 3923 (1976)

14. The Similarity of Solvent Effects on Carbocations.
W. L. Jorgensen
J. Am. Chem. Soc., 99, 280 (1977).

15. The Influence of Increasing Solvation on the Relative Energies of Bisected and Bridged Ethyl Cations.
W. L. Jorgensen and J. E. Munroe
Tetrahedron Letters, 581 (1977).

16. The Importance of the Counter Ion.  The Structures and Relative Energies of Homocubyl Cations and Ion Pairs.
W. L. Jorgensen
J. Am. Chem. Soc., 99, 4272 (1977).

17. Simple Prediction of Substituent Sensitivity for Carbocations.
W. L. Jorgensen
J. Am. Chem. Soc., 99, 3840 (1977).

18. Cycloaddition Reactions of 1,2,5,6-Tetramethyl-3,4,7,8-tetramethylenetricyclo[3.3.0.0(2,6)]octane.  Evidence for Chemical Consequences of Orbital Interactions in Molecules Containing Unsaturatively 1,3-Bridged Cyclobutane Rings.
W. T. Borden, A. Gold, and W. L. Jorgensen
J. Org. Chem., 43, 491 (1978).

19. Proton Affinity Correlations for Alkyl Chlorides.
W. L. Jorgensen .
Chem. Phys. Letts., 53, 525 (1978).

20. The Electronic Structure and Protonation of Alkyl Chlorides. .
W. L. Jorgensen.
J. Am. Chem. Soc., 100, 1049 (1978).

21. Stereoelectronic Effects on the Protonation and Properties of 2-Norbornyl Chlorides.
W. L. Jorgensen and J. E. Munroe.
J. Am. Chem. Soc., 100, 1511 (1978).

22. Ab Initio Molecular Orbital Study of the Geometries, Properties and Protonation of Alkyl Chlorides.
W. L. Jorgensen.
J. Am. Chem. Soc., 100, 1057 (1978).

23. MINDO/3 Calculation of the Potential Energy Surface for C3H5+ ---> C3H3+ + H2 as Applied to Understanding Energy Partitioning Accompanying Fragmentation. .
D. A. Krause, R. J. Day, W. L. Jorgensen, and R. G. Cooks.
Int. J. Mass Spectrom. Ion Phys., 27, 227 (1978).

24. An Intermolecular Potential Function for the HF Dimer from Ab Initio 6-3lG Computations. .
W. L. Jorgensen and M. E. Cournoyer.
J. Am. Chem. Soc., 100, 4942 (1978).

25. Ab Initio Molecular Orbital Study of the Geometries, Properties, and Protonation of Simple Organofluorides. .
W. L. Jorgensen and M. E. Cournoyer .
J. Am. Chem. Soc., 100, 5278 (1978).

26. The Photoelectron Spectra of the 1,2,5,6-Tetramethyl-3,4,7,8-tetramethylene Derivatives of Tricyclo[3.3.0.0(2,6)]octane and Tricyclo[4.2.0.0(2,5)]octane.
W. T. Borden, S. D. Young, D. C. Frost, N.P.C. Westwood, and W. L. Jorgensen
J. Org. Chem., 44, 737 (1979).

27. Monte Carlo Simulations of Liquid Hydrogen Fluoride.
W. L. Jorgensen
J. Am. Chem. Soc., 100, 7824 (1978).

28. Deriving Intermolecular Potential Functions for the Water Dimer from Ab
Initio Calculations.
W. L. Jorgensen
J. Am. Chem. Soc., 101, 2011 (1979).

29. Minimal Basis Set Description of the Structure and Properties of Liquid Water.
W. L. Jorgensen.
J. Am. Chem. Soc., 101, 2016 (1979).

30. Basis Set Dependence in Monte Carlo Simulations of Liquid Hydrogen Fluoride.
W. L. Jorgensen
J. Chem. Phys., 70, 5888 (1979).

31. Energy Partitioning Accompanying Fragmentation of Protonated Methanol.
R. J. Day, D. A. Krause, W. L. Jorgensen, and R. G. Cooks
Int. J. Mass Spectrom. Ion Phys., 30, 83 (1979).

32. An Intermolecular Potential Function for the Methanol Dimer from Ab Initio Calculations.
W. L. Jorgensen
J. Chem. Phys., 71, 5034 (1979).

33.The Structure and Properties of Liquid Methanol.
W. L. Jorgensen
J. Am. Chem. Soc., 102, 543 (1980).

34. The Structure and Properties of Liquid Ammonia.
W. L. Jorgensen and M. Ibrahim
J. Am. Chem. Soc., 102, 3309 (1980).

35.  Monte Carlo Results for Hydrogen Bond Distributions in Liquid Water.
W. L. Jorgensen
Chem. Phys. Lett., 70, 326 (1980).

36.  Computer Assisted Mechanistic Evaluation of Organic Reactions, l.  Overview.
T. D. Salatin and W. L. Jorgensen
J. Org. Chem., 45, 2043 (1980).

37. Transferable Intermolecular Potential Functions for Water, Alcohols, and Ethers.  Application to Liquid Water.
W. L. Jorgensen
J. Am. Chem. Soc., 103, 335 (1981).

38. Transferable Intermolecular Potential Functions.  Application to Liquid Methanol Including Internal Rotation.
W. L. Jorgensen
J. Am. Chem. Soc., 103, 341 (1981).

39.  Simulation of Liquid Ethanol Including Internal Rotation.
W. L. Jorgensen
J. Am. Chem. Soc., 103, 345 (1981).

40. Computer Assisted Mechanistic Evaluation of Organic Reactions, 2.  Perception of Rings, Aromaticity, and Tautomers.
B. L. Roos-Kozel and W. L. Jorgensen
J. Chem. Info. Comp. Sci., 21, l0l (1981).

41. Ab Initio Studies of RO-...HOR' Complexes.  Solvent Effects on the Relative Acidities of Water and Methanol.
W. L. Jorgensen and M. Ibrahim
J. Comp. Chem., 2, 7 (1981).

42.  On the Existence of Homoaromaticity and Bicycloaromaticity in Carbanions.
J. B. Grutzner and W. L. Jorgensen
J. Am. Chem. Soc., 103, 1372 (1981).

43.  Internal Rotation in Liquid 1,2-Dichloroethane and n-Butane.
W. L. Jorgensen
J. Am. Chem. Soc., 103, 677 (1981).

44. Structures and Properties of Organic Liquids: n-Butane and 1,2-Dichloroethane and Their Conformational Equilibria.
W. L. Jorgensen, R. C. Binning, Jr., and B. Bigot
J. Am. Chem. Soc., 103, 4393 (1981).

45. Structures and Properties of Organic Liquids:  n-Alkyl Ethers and Their Conformational Equilibria.
W. L. Jorgensen and M. Ibrahim
J. Am. Chem. Soc., 103, 3976 (1981).

46.  Sampling Efficiency in Monte Carlo Simulations of n-Butane in Dilute Solution.
B. Bigot and W. L. Jorgensen
J. Chem. Phys., 75, l944 (1981).

47.  Pressure Dependence of the Structure and Properties of Liquid n-Butane.
W. L. Jorgensen
J. Am. Chem. Soc., 103, 4721 (1981).

48. PULSAR:  A Personalized Microcomputer-Based System for Keyword Search and Retrieval of Literature Information.
S. F. Smith, W. L. Jorgensen, and P. L. Fuchs
J. Chem. Info. Comput. Sci., 21, 209 (1981).

49. Computer-Assisted Mechanistic Evaluation of Organic Reactions, 3.  Ylid Chemistry and the Organometallic Chemistry of Li, Mg, and Lithium Cuprates.
T. D. Salatin, D. McLaughlin, and W. L. Jorgensen
J. Org. Chem., 46, 5284 (1981).

50. Comment on Simulations of Liquid Ammonia Based on Quantum Mechanical Potential Functions.
W. L. Jorgensen J. Chem. Phys., 75, 2026 (1981).

5l. Pressure Dependence of Hydrogen Bonding in Liquid Methanol.
W. L. Jorgensen and M. Ibrahim
J. Am. Chem. Soc., 104, 373 (l982).

52. The Nature of Dilute Solutions of Sodium and Methoxide Ions in Methanol.
W. L. Jorgensen, B. Bigot, and J. Chandrasekhar
J. Am. Chem. Soc., 104, 4584 (l982).

53.  Pressure Dependence of the Mixing of Enantiomeric Liquids, l,2-Dichloropropane.
W. L. Jorgensen and B. Bigot
J. Phys. Chem., 86, 2867 (1982).

54. Ab Initio Study of Acid-Base Interactions. Proton, Lithium and Sodium Affinities of First and Second Row Bases.
S. F. Smith, J. Chandrasekhar, and W. L. Jorgensen
J. Phys. Chem., 86, 3308 (1982).

55.  Fluoranthene: Synthesis and Biological Testing of Four Diol Epoxides.
W. H. Rastetter, R. B. Nachbar, S. Russo-Rodriguez, R. V.  Wattley, W. G. Thilly, B. M. Andon, W. L. Jorgensen, and M. Ibrahim
J. Org. Chem., 47, 4873 (1982).

56.  Revised TIPS for Simulations of Liquid Water and Aqueous Solutions.
W. L. Jorgensen
J. Chem. Phys., 77, 4156 (1982).

57.  Solvation and Conformation of Methanol in Water.
W. L. Jorgensen and J. D. Madura
J. Am. Chem. Soc., 105, 1407 (1983).

58.  Monte Carlo Simulations of Liquid Tetrahydrofuran Including Pseudorotation.
J. Chandrasekhar and W. L. Jorgensen
J. Chem. Phys., 77, 5073 (1982).

59.  The Nature of Dilute Solutions of Sodium Ion in Water, Methanol, and THF.
J. Chandrasekhar and W. L. Jorgensen
J. Chem. Phys., 77, 5080 (1982).

60.  Convergence of Monte Carlo Simulations of Liquid Water in the NPT Ensemble.
W. L. Jorgensen
Chem. Phys. Letts., 92, 405 (1982).

61. Monte Carlo Simulation of n-Butane in Water.  Conformational Evidence for the Hydrophobic Effect.
W. L. Jorgensen
J. Chem. Phys., 77, 5757 (1982).

62. Ab Initio Study of the Structures and Binding Energies of Aluminum Monocation Complexes.
S. F. Smith, J. Chandrasekhar and W. L. Jorgensen
J. Phys. Chem., 87, 1898 (1983).

63. Computer-Assisted Mechanistic Evaluation of Organic Reactions. 4. Organosilicon Chemistry.
C. E. Peishoff and W. L. Jorgensen
J. Org. Chem., 48, 1970 (1983).

64. The Origin and Consequences of Alkene Pyramidalization in Ground and Triplet Excited States.
K. N. Houk, N. G. Rondan, F. Brown, J. D. Madura, D. C. Spellmeyer, and W. L. Jorgensen
J. Am. Chem. Soc., 105, 5980 (1983).

65.  Comparison of Simple Potential Functions for Simulating Liquid Water.
W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein
J. Chem. Phys., 79, 926 (1983).

66. Energy Component Analysis for the Hydration of Li+, Na+, F-,and Cl-.
J. Chandrasekhar, D. C. Spellmeyer, and W. L. Jorgensen
J. Am. Chem. Soc., 106, 903 (1984).

67.  Computer Assisted Analysis of Organic Reactions.
W. L. Jorgensen
Kagaku, 38, 483 (1983).

68. Computer Assisted Mechanistic Evaluation of Organic Reactions. 7. Six Electron Cycloadditions.
J. A. Schmidt and W. L. Jorgensen
J. Org. Chem., 48, 3923 (1983).

69.  Theoretical Studies of Medium Effects on Conformational Equilibria. (Feature Article)
W. L. Jorgensen
J. Phys. Chem., 87, 5304 (1983).

70. An Improved Intermolecular Potential Function for Simulations of Liquid
Hydrogen Fluoride.
M. E. Cournoyer and W. L. Jorgensen
Mol. Phys., 51, 119 (1984).

71. Torsional Effects in the Baeyer-Villiger Oxidation.
S. N. Suryawanshi, C. Swenson, W. L. Jorgensen, and P. L. Fuchs
Tetrahedron Lett., 25, 1859 (1984).

72. Solvent Effects on the Relative Energies of Carbonium Ions. Solvation and Internal Rotation of the Allyl Cation in Liquid Hydrogen Fluoride.
M. E. Cournoyer and W. L. Jorgensen
J. Am. Chem. Soc., 106, 5104 (1984).

73.  General Treatment of Periselectivity.
J. S. Burnier and W. L. Jorgensen
J. Org. Chem., 49, 3001 (1984).

74.  SN2 Reaction Profiles in the Gas Phase and Aqueous Solution.
J. Chandrasekhar, S. F. Smith, and W. L. Jorgensen
J. Am. Chem. Soc., 106, 3049 (1984).

75. Optimized Intermolecular Potential Functions for Liquid Hydrocarbons.
W. L. Jorgensen, J. D. Madura, and C. J. Swenson
J. Am. Chem. Soc., 106, 6638 (1984).

76.  Delta Plots - A New Way to Visualize Electronic Excitation.
H. Morrison, W. L. Jorgensen, B. Bigot, D. Severance, Y. Munoz-Sola, R. Strommen, and B. Pandey
J. Chem. Educ., 62, 298 (1985).

77. Theoretical Examination of the SN2 Reaction Involving Chloride Ion and Methyl Chloride in the Gas Phase and Aqueous Solution.
J. Chandrasekhar, S. F. Smith, and W. L. Jorgensen
J. Am. Chem. Soc., 107, 154 (1985).

78. Optimized Intermolecular Potential Functions for Amides and Peptides.  Structure and Properties of Liquid Amides.
W. L. Jorgensen and C. J. Swenson
J. Am. Chem. Soc., 107, 569 (1985).

79. Computer-Assisted Mechanistic Evaluation of Organic Reactions, 9.  Reactions of Unsaturated Electrophiles Including Nucleophilic Aromatic Substitution.
C. E. Peishoff and W. L. Jorgensen
J. Org. Chem., 50, 1056 (1985).

80. Optimized Intermolecular Potential Functions for Amides and Peptides.  Hydration of Amides.
W. L. Jorgensen and C. J. Swenson
J. Am. Chem. Soc., 107, 1489, 5025 (l985).

81. Magnitude and Origin of the ß-Silicon Effect on Carbenium Ions.
S. G. Wierschke, J. Chandrasekhar, and W. L. Jorgensen
J. Am. Chem. Soc., 107, 1496 (1985).

82. Computer-Assisted Mechanistic Evaluation of Organic Reactions,10. Stereochemistry.
C. E. Peishoff and W. L. Jorgensen
J. Org. Chem., 50, 3174 (1985).

83.  Energy Profile for a Non-Concerted SN2 Reaction in Solution.
J. Chandrasekhar and W. L. Jorgensen
J. Am. Chem. Soc., 107, 2974 (1985).

84. Monte Carlo Simulations of Alkanes in Water:  Hydration Numbers and the Hydrophobic Effect.
W. L. Jorgensen, J. Gao, and C. Ravimohan
J. Phys. Chem., 89, 3470 (1985).

85. Computer-Assisted Mechanistic Evaluation of Organic Reactions, 11.  Electrophilic Aromatic Substitution. M. G. Bures, B. L. Roos-Kozel, and W. L. Jorgensen
J. Org. Chem., 50, 4490 (1985).

86. Monte Carlo Simulation of Differences in Free Energies of Hydration.
W. L. Jorgensen and C. Ravimohan
J. Chem. Phys., 83, 3050 (1985).

87. Temperature and Size Dependence for Monte Carlo Simulations of TIP4P Water.
W. L. Jorgensen and J. D. Madura
Mol. Phys., 56, 1381 (1985).

88. Monte Carlo Simulations of the Hydration of Ammonium and Carboxylate Ions.
W. L. Jorgensen and J. Gao
J. Phys. Chem., 90, 2174 (1986).

89. Optimized Intermolecular Potential Functions for Liquid Alcohols.
W. L. Jorgensen
J. Phys. Chem., 90, 1276 (1986).

90. Ab Initio and Monte Carlo Calculations for a Nucleophilic Addition Reaction in the Gas Phase and in Aqueous Solution.
J. D. Madura and W. L. Jorgensen
J. Am. Chem. Soc., l08, 2517 (l986).

9l. Computer Simulations of Organic Reactions in Solution.
W. L. Jorgensen, J. Chandrasekhar, J. K. Buckner, and J. D. Madura
Ann. N. Y. Acad. Sci., 482, 198 (l986).

92. Computer-Assisted Mechanistic Evaluation of Organic Reactions, 12. pKa Predictions for Organic Compounds in DMSO.
A. J. Gushurst and W. L. Jorgensen
J. Org. Chem., 5l, 3513 (l986).

93. Effect of Hydration on the Structure of an SN2 Transition State.
W. L. Jorgensen and J. K. Buckner
J. Phys. Chem., 90, 4651 (l986).

94. Ab Initio Study of the Structures and Binding Energies of Anion-Water Complexes.
J. Gao, D. S. Garner, and W. L. Jorgensen
J. Am. Chem. Soc., 108, 4784 (1986).

95. Intermolecular Potential Functions and Monte Carlo Simulations for Liquid Sulfur Compounds.
W. L. Jorgensen
J. Phys. Chem., 90, 6379 (l986).

96. Computer Simulation of Chemical and Biomolecular Systems.
D. L. Beveridge and W. L. Jorgensen
Eds. Annals of the New York Academy of Sciences, Vol. 482 (1986).

97. Ab Initio Study of the SN2 Reactions of OH- and OOH- with CH3Cl.
J. D. Evanseck, J. F. Blake, and W. L. Jorgensen
J. Am. Chem. Soc., 109, 2349 (l987).

98. Network Topology in Simulated Water.
R. J. Speedy, J. D. Madura, and W. L. Jorgensen
J. Phys. Chem., 91, 909 (1987).

99. Energy Profiles for (CH3)3CCl Ion Pairs in Aqueous Solution.
W. L. Jorgensen, J. K. Buckner, S. E. Huston, and P. J. Rossky
J. Am. Chem. Soc., 109, 1891 (1987).

100. Ab Initio Study of the Displacement Reactions of Chloride Ion with Formyl and Acetyl Chloride.
J. F. Blake and W. L. Jorgensen
J. Am. Chem. Soc., 109, 3856 (1987).

101. A General Treatment of Nucleophilic Chemistry.
P. Metivier, A. J. Gushurst, and W. L. Jorgensen
J. Org. Chem., 52, 3724 (1987).

102. Computational Investigations of Organic Reaction Mechanisms: Nucleophilic Reactions of Carbonyl Compounds.
W. L. Jorgensen, J. F. Blake, J. D. Madura, and S. G. Wierschke
ACS Symposium Ser., 353, 200 (1987).

103. A Priori Calculations of pKa's for Organic Compounds in Water. The pKa of Ethane.
W. L. Jorgensen, J. M. Briggs, and J. Gao
J. Am. Chem. Soc., 109, 6857 (1987).

104. Use of Statistical Perturbation Theory for Computing Solvent Effects on Molecular Conformation. Butane in Water.
W. L. Jorgensen and J. K. Buckner
J. Phys. Chem., 91, 6083 (1987).

105. Energy Profiles for Organic Reactions in Solution.
W. L. Jorgensen
Adv. Chem. Phys., Part II, 70 469 (1988).

106. The OPLS Force Field for Proteins. Energy Minimizations for Crystals of Cyclic Peptides and Crambin.
W. L. Jorgensen and J. Tirado-Rives
J. Am. Chem. Soc., 110, 1657 (1988).

107. Monte Carlo Simulations of Liquid Acetonitrile with a Three-Site Model.
W. L. Jorgensen and J. M. Briggs
Molec. Phys., 63, 547 (1988).

108. Modeling Molecular Transformations in Solution.
W. L. Jorgensen, J. K. Buckner, and J. Gao
In "Chemical Reactivity in Liquids", M. Moreau and P. Turq, Eds.; Plenum Press: New York (1988); p 253-263.

109. Computer-Assisted Mechanistic Evaluation of Organic Reactions, 14. Reactions of Sulfur and Phosphorus Ylides, Iminophosphoranes, and P=X-Activated Anions.
A. J. Gushurst and W. L. Jorgensen J. Org. Chem., 53, 3397 (1988).

110. Computer-Assisted Mechanistic Evaluation of Organic Reactions, 15. Heterocycle Synthesis.
M. G. Bures and W. L. Jorgensen
J. Org. Chem., 53, 2504 (1988).

111. Cis/Trans Energy Difference for the Peptide Bond in the Gas Phase and Aqueous Solution.
W. L. Jorgensen and J. Gao
J. Am. Chem. Soc., 110, 4212 (1988).

112. Theoretical Examination of Hexanol-Water Interfaces.
J. Gao and W. L. Jorgensen
J. Phys. Chem., 92, 5813 (1988).

113. Efficient Computation of Absolute Free Energies of Binding by Computer Simulations. Application to the Methane Dimer in Water.
W. L. Jorgensen, J. K. Buckner, S. Boudon and J. Tirado-Rives
J. Chem. Phys., 89, 3742 (1988).

114. Free Energy of TIP4P Water and the Free Energies of Hydration of CH4 and Cl- from Statistical Perturbation Theory.
W. L. Jorgensen, J. F. Blake and J. K. Buckner
Chem. Phys., 129, 193 (1989).

115. Computer-Assisted Evaluation of Oxidation Reactions.
G. D. Paderes and W. L. Jorgensen
J. Org. Chem., 54, 2058 (1989).

116. Ab Initio Investigation of the ß-Silicon Effect on Alkyl and Cyclopropyl Carbenium Ions and Radicals.
M. R. Ibrahim and W. L. Jorgensen
J. Am. Chem. Soc., 111, 819 (1989).

117. Free Energies in Solution - The Aqua Vitae of Computer Simulations.
W. L. Jorgensen
In "Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications", W. F. van Gunsteren and P. Weiner, Eds.; Escom Science Publishers: Leiden (1989), p 60.

118. Energetics and Hydration of the Constituent Ion Pairs of Tetramethylammonium Chloride.
J. K. Buckner and W. L. Jorgensen
J. Am. Chem. Soc., 111, 2507 (1989).

119. Variational Transition State for the Reaction of Cl2C: with Ethylene and the Thermodynamics of Carbene Additions.
J. F. Blake, S. G. Wierschke and W. L. Jorgensen
J. Am. Chem. Soc., 111, 1919 (1989).

120. A Priori pKa Calculations and the Hydration of Organic Anions.
W. L. Jorgensen and J. M. Briggs
J. Am. Chem. Soc., 111, 4190 (1989).

121. Structure and Binding for Rebek's Diacid in Chloroform. A Demure Host for Pyrazine.
W. L. Jorgensen, S. Boudon, and T. B. Nguyen
J. Am. Chem. Soc., 111, 755 (1989).

122. Substituent Effects and Transition Structures for Diels-Alder Reactions of Butadiene and Cyclopentadiene with Cyanoalkenes.
K. N. Houk, R. J. Loncharich, J. F. Blake, and W. L. Jorgensen
J. Am. Chem. Soc., 111, 9172 (1989).

123. Molecular Dynamics Simulation of the Third Domain of Silver Pheasant Ovomucoid in Water.
W. L. Jorgensen and J. Tirado-Rives
In "Proceedings of the l988 Nobel Symposium", Chem. Scripta, 29A, 191 (1989).

124. Free Energy Calculations, A Breakthrough for Modeling Organic Chemistry in Solution.
W. L. Jorgensen
Acc. Chem. Res., 22, 184 (l989).

125. Interactions Between Amides in Solution and the Thermodynamics of Weak Binding.
W. L. Jorgensen
J. Am. Chem. Soc., 111, 3770 (1989).

126. Molecular Dynamics of Proteins with the OPLS Potential Functions. Simulation of the Third Domain of Silver Pheasant Ovomucoid in Water.
J. Tirado-Rives and W. L. Jorgensen J. Am. Chem. Soc., 112, 2773 (1990).

127. Computer-Assisted Mechanistic Evaluation of Organic Reactions, 17. Free Radical Chain Reactions.
E. R. Laird and W. L. Jorgensen J. Org. Chem., 55, 9 (1990).

128. Relative Partition Coefficients for Organic Solutes from Fluid Simulations.
W. L. Jorgensen, J. M. Briggs, and M. L. Contreras
J. Phys. Chem., 94, 1683 (1990).

129. Structure and Basicity of Silyl Ethers: A Crystallographic and Ab Initio Inquiry into the Mode of Silicon-Oxygen Interactions.
S. Shambayati, J. F. Blake, S. G. Wierschke, W. L. Jorgensen, and S. L. Schreiber
J. Am. Chem. Soc., 112, 697 (1990).

130. The Importance of Secondary Interactions in Triply Hydrogen-Bonded Complexes: Guanine-Cytosine vs. Uracil-Diaminopyridine.
W. L. Jorgensen and J. Pranata
J. Am. Chem. Soc., 112, 2008 (1990).

131. Aromatic-Aromatic Interactions: Free Energy Profiles for the Benzene Dimer in Water, Chloroform, and Liquid Benzene.
W. L. Jorgensen and D. L. Severance
J. Am. Chem. Soc., 112, 4768 (1990).

132. Monte Carlo Simulations of Liquid Alkyl Ethers with the OPLS Potential Functions.
J. M. Briggs, T. Matsui, and W. L. Jorgensen
J. Comput. Chem., 11, 958 (1990).

133. Origin of the Strong Binding of Adenine to a Molecular Tweezer.
J. F. Blake and W. L. Jorgensen
J. Am. Chem. Soc., 112, 7269 (1990).

134. Computer Assisted Analysis of Reactions Involving Organic Free Radicals and Diradicals.
E. R. Laird and W. L. Jorgensen
J. Chem. Info. Comput. Sci., 30, 458 (1990).

135. CAMEO: A Program for the Logical Prediction of the Products of Organic Reactions.
W. L. Jorgensen, E. R. Laird, A. J. Gushurst, J. M. Fleischer, S. A. Gothe, H. E. Helson, G. D. Paderes, and S. Sinclair
Pure Appl. Chem., 62, 1921 (1990).

136. OPLS Potential Functions for Nucleotide Bases. Relative Association Constants of Hydrogen-Bonded Base Pairs in Chloroform.
J. Pranata, S. G. Wierschke, and W. L. Jorgensen
 J. Am. Chem. Soc., 113, 2810 (1991).

137. Monte Carlo Simulations of Liquid Acetic Acid and Methyl Acetate with the OPLS Potential Functions.
J. M. Briggs, T. B. Nguyen, and W. L. Jorgensen
J. Phys. Chem., 95, 3315 (1991).

138. Chemical Chameleons: Hydrogen Bonding with Imides and Lactams in Chloroform.
W. L. Jorgensen and D. L. Severance
J. Am. Chem. Soc., 113, 209 (1991).

139. Molecular Dynamics Simulations of the Unfolding of an a-Helical Analog of Ribonuclease-A S-Peptide in Water.
J. Tirado-Rives and W. L. Jorgensen
Biochemistry, 30, 3864 (1991).

140. Monte Carlo Simulations Yield Absolute Free Energies of Binding for Guanine-Cytosine and Adenine-Uracil Base Pairs in Chloroform.
J. Pranata and W. L. Jorgensen
Tetrahedron, 47, 2491 (1991).

141. Computer-Assisted Mechanistic Evaluation of Organic Reactions. 19. Reductions with Hydrides.
G. D. Paderes, P. Metivier, and W. L. Jorgensen
J. Org. Chem., 56, 4718 (1991).

142. Proton Affinities and Gas-phase Basicities of Alkyl and Silyl Ethers.
J. F. Blake and W. L. Jorgensen
J. Org. Chem., 56, 6052 (1991).

143. Computational Insights on Intermolecular Interactions and Binding in Solution.
W. L. Jorgensen
Chemtracts - Organic Chemistry, 4, 91-119 (1991). (Feature article.)

144. Computational Studies of FK506: Conformational Search and Molecular Dynamics Simulation in Water.
J. Pranata and W. L. Jorgensen
J. Am. Chem. Soc., 113, 9483 (1991).

145. Solvent Effects on a Diels-Alder Reaction from Computer Simulations.
J. F. Blake and W. L. Jorgensen
J. Am. Chem. Soc., 113, 7430 (1991).

146. Rusting of the Lock and Key Model of Protein-Ligand Binding.
W. L. Jorgensen
Science, 254, 954 (1991).

147. Computer-Assisted Mechanistic Analysis of Organic Reactions. 20. Ene and Retro-ene Chemistry.
G. D. Paderes and W. L. Jorgensen
J. Org. Chem., 57, 1904 (1992).

148. Free Energy Profiles for Na+ Adsorption on a Metal Electrode.
T. Matsui and W. L. Jorgensen
J. Am. Chem. Soc., 114, 3220 (1992).

149. Structure and Binding for Cyclophane-Arene Complexes in Water from Monte Carlo Simulations.
W. L. Jorgensen and T. B. Nguyen
NATO ASI Series C, 371, 383 (1992).

150. Enhanced View of Structure and Binding for Cyclophane-Arene Complexes through Joint Theoretical and Experimental Study.
W. L. Jorgensen, T. B. Nguyen, E. M. Sanford, I. Chao, K. N. Houk, and F. Diederich
J. Am. Chem. Soc., 114, 4003 (1992).

151. Solvent Effects on the Barrier to Isomerization for a Tertiary Amide from Ab Initio and Monte Carlo Calculations.
E. M. Duffy, D. L. Severance, and W. L. Jorgensen
J. Am. Chem. Soc., 114, 7535 (1992).

152. Effects of Hydration on the Claisen Rearrangement of Allyl Vinyl Ether from Computer Simulations.
D. L. Severance and W. L. Jorgensen
J. Am. Chem. Soc., 114, 10966 (1992).

153. Solvent Effects on the Diels-Alder Reaction of Methyl Vinyl Ketone and Cyclopentadiene from Computer Simulations.
W. L. Jorgensen, D. Lim, and J. F. Blake
In Elementary Reaction Steps in Heterogeneous Catalysis, R. W. Joyner and R. A. van Santen (eds.), Kluwer Academic Publishers (1993), p 377-387.

154. Monte Carlo Simulations of the Hydration of Substituted Benzenes with OPLS Potential Functions.
W. L. Jorgensen and T. B. Nguyen
J. Comp. Chem., 13, 195 (1993).

155. Monte Carlo Simulations of Pure Liquid Substituted Benzenes with OPLS Potential Functions.
W. L. Jorgensen, E. R. Laird, T. B. Nguyen, amd J. Tirado-Rives
J. Comp. Chem., 13, 206 (1993).

156. Modeling the Complexation of Substituted Benzenes by a Cyclophane Host in Water.
W. L. Jorgensen and T. B. Nguyen
Proc. Nat. Acad. Sci., USA, 90, 1194 (1993).

157. Ab Initio Study of Diels-Alder Reactions of Cyclopentadiene with Ethylene, Isoprene, Cyclopentadiene, Acrylonitrile, and Methyl Vinyl Ketone.
W. L. Jorgensen, D. Lim, and J. F. Blake
J. Am. Chem. Soc., 115, 2936 (1993).

158. Molecular Dynamics Simulations of the Unfolding of Apomyoglobin in Water.
J. Tirado-Rives and W. L. Jorgensen
Biochemistry, 32, 4175 (1993).

159. Supramolecular Chemistry. (Invited editorial.)
W. L. Jorgensen
Proc. Nat. Acad. Sci., USA, 90, 1635 (1993).

160. Urea: Potential Functions, log P, and Free Energy of Hydration.
E. M. Duffy, D. L. Severance, and W. L. Jorgensen
Isr. J. Chem., 33, 323 (1993). (Pople issue.)

161. Limited Effects of Polarization for Cl-(H2O)n and Na+(H2O)n Clusters.
W. L. Jorgensen and D. L. Severance
J. Chem. Phys., 99, 4233 (1993).

162. Accuracy of Free Energies of Hydration for Organic Molecules from 6-31G* Derived Partial Charges.
H. A. Carlson, T. B. Nguyen, M. Orozco, and W. L. Jorgensen
J. Comp. Chem., 14, 1240 (1993).

163. Molecular Dynamics and Monte Carlo Simulations Favor the a-Helical Form for Alanine-based Peptides in Water.
J. Tirado-Rives, D. S. Maxwell, and W. L. Jorgensen
J. Am. Chem. Soc., 115, 11590 (1993).

164. Computer Assisted Mechanistic Evaluation of Organic Reactions. 22. The Generation and Use of Three-Dimensional Structures.
S. A. Gothe, H. E. Helson, I. Houdaverdis, I. Lagerstedt, S. Sinclair, and W. L. Jorgensen
J. Org. Chem., 58, 5081 (1993).

165. Comparison of 6-31G* Based MST/SCRF and FEP Evaluations of the Free Energies of Hydration for Small Neutral Molecules.
M. Orozco, W. L. Jorgensen, and F. J. Luque
J. Comp. Chem., 14, 1498 (1993).

166. Computational Investigations of Protein Denaturation: Apomyoglobin and Chaotrope-Arene Interactions.
W. L. Jorgensen, E. M. Duffy, and J.T irado-Rives
Phil. Trans. Roy. Soc. London A, 345, 87-96 (1993).

167. Mechanism for the Rotamase Activity of FK506 Binding Protein from Molecular Dynamics Simulations.
M. Orozco, J. Tirado-Rives, and W. L. Jorgensen
Biochemistry, 32, 12864 (1993).

168. Quantification of Solvent Effects on the Acidities of Z and E Esters from Fluid Simulations.
J. D. Evanseck, K. N. Houk, J. M. Briggs, and W. L. Jorgensen
J. Am. Chem. Soc., 116, 10630-10638 (1994).

169. Do Denaturants Interact with Aromatic Hydrocarbons in Water?
E. M. Duffy, P. J. Kowalczyk, and W. L. Jorgensen
J. Am. Chem. Soc., 115, 9271 (1993).

170. Enhanced Hydrogen Bonding of Water to Diels-Alder Transition States - Ab Initio Evidence.
J. F. Blake, D. Lim, and W. L. Jorgensen
J. Org. Chem., 59, 803-805 (1994).

171. Synthesis and Investigations of Enetetraynes.
D. Elbaum, T. B. Nguyen, W. L. Jorgensen, and S. L. Schreiber
Tetrahedron, 50, 1503-1518 (1994).

172. Modeling Interactions with Benzene: Aryl-Aryl, Cation-p, and Chaotrope-p.
W. L. Jorgensen, D. L. Severance, and E. M. Duffy in Computational Approaches in Supramolecular Chemistry, G. Wipff (ed.), Kluwer Academic Publishers (1994), p 161-173.

173. Solvent Effects on the Ring Opening of Cyclopropanones to Oxyallyls - A Combined Ab Initio and Monte Carlo Study.
D. Lim, D. A. Hrovat, W. T. Borden, and W. L. Jorgensen
J. Am. Chem. Soc., 116, 3494-3499 (1994).

174. Computer Assisted Mechanistic Evaluation of Organic Reactions. 23. Dissolving Metal Reductions with Lithium in Liquid Ammonia Including the Birch Reduction.
S. Sinclair and W. L. Jorgensen
J. Org. Chem., 59, 762-772 (1994).

175. Investigation of Solvent Effects on Pericyclic Reactions by Computer Simulations.
W. L. Jorgensen, J. F. Blake, D. Lim, and D. L. Severance
Trans. Faraday Soc., 90, 1727-1732 (1994).

176. Monte Carlo Results for the Effect of Solvation on the Anomeric Equilibrium for 2-Methoxytetrahydropyran.
W. L. Jorgensen, P. I. Morales de Tirado, and D. L. Severance
J. Am. Chem. Soc. 116, 2199-2200 (1994).

177. Computer Assisted Mechanistic Evaluation of Organic Reactions, 24. Carbene Chemistry.
H. E. Helson and W. L. Jorgensen J. Org. Chem., 59, 3841-3856 (1994).

178. Computer Assisted Mechanistic Evaluation of Organic Reactions, 25. Structure Diagram Positioning.
H. E. Helson and W. L. Jorgensen
J. Chem. Info. Comput. Sci., 34, 962-971 (1994).

179. Effects of Hydration and Multiple Reactant Conformers on the Claisen Rearrangement of Allyl Vinyl Ether from Computer Simulations.
D. L. Severance and W. L. Jorgensen
ACS Symposium Ser., 568, 243-259 (1994).

180. Structure and Binding for Complexes of Rebek's Acridine Diacid with Pyrazine, Quinoxaline, and Pyridine from Monte Carlo Simulations with an All-Atom Force Field.
E. M. Duffy and W. L. Jorgensen
J. Am. Chem. Soc., 116, 6337-6343 (1994).

181. Free Energies of Hydration and Pure Liquid Properties of Hydrocarbons from the OPLS All-Atom Model.
G. Kaminski, E. M. Duffy, T. Matsui, and W. L. Jorgensen
J. Phys. Chem., 98, 13077-13081 (1994).

182. Generalized Alteration of Structure and Parameters (GASP); a New Method for Free Energy Perturbations in Systems Containing Flexible and/or Fixed Degrees of Freedom.
D. L. Severance, J. W. Essex, and W. L. Jorgensen
J. Comp. Chem., 16, 311-327 (1995).

183. An Empirical Boundary Potential for Water Droplet Simulations.
J. W. Essex and W. L. Jorgensen
J. Comp. Chem., 16, 951-972 (1995).

184. A Comprehensive Study of the Rotational Profiles of Some Organic Systems by Ab Initio MO Theory, Forming a Basis for Peptide Torsional Parameters.
D. S. Maxwell, J. Tirado-Rives, and W. L. Jorgensen
J. Comp. Chem., 16, 984-1010 (1995).

185. Investigations into the Stereochemistry of Steroid-Cyclophane Complexes via Monte Carlo Simulations.
H. A. Carlson and W. L. Jorgensen
Tetrahedron (Symposium in Print), 51, 449-472 (1995).

186. Computer Assisted Mechanistic Evaluation of Organic Reactions, 26. Diastereoselective Additions: Cram's Rule.
J. M. Fleischer, A. J. Gushurst, and W. L. Jorgensen
J. Org. Chem., 60, 490-498 (1995).

187. The Energy Difference Between the Classical and the Nonclassical 2-Norbornyl Cation in Solution. A Combined Ab Initio - Monte Carlo Study.
P.R. Schreiner, D. L. Severance, W. L. Jorgensen, P. v.R. Schleyer, and H. F. Schaefer III
J. Am. Chem. Soc., 117, 2663-2664 (1995).

188. An Extended Linear Response Method for Determining Free Energies of Hydration.
H. A. Carlson and W. L. Jorgensen
J. Phys. Chem., 99, 10667-10673 (1995).

189. Free Energies of Hydration for Organic Molecules from Monte Carlo Simulations.
W. L. Jorgensen and J. Tirado-Rives
Perspectives in Drug Discovery and Design, 3, 123-138(1995).

190. Elucidation of Transition States and Solvent Effects for the Mislow-Evans Rearrangement of Allylic Sulfoxides.
D. K. Jones-Hertzog and W. L. Jorgensen
J. Am. Chem. Soc., 117, 9077-9078 (1995).

191. Dielectric Constants of Formamide and Dimethylformamide via Computer Simulations.
J. W. Essex and W. L. Jorgensen
J. Phys. Chem., 99, 17956-17962 (1995).

192. Regioselective Synthesis of Allylic Alcohols Using the Mislow-Evans Rearrangement: A Theoretical Rationalization.
D. K. Jones-Hertzog and W. L. Jorgensen
J. Org. Chem., 60, 6682-6683 (1995).

193. The Importance of Polarization for Dipolar Solutes in Low-Dielectric Media: 1,2-Dichloroethane and Water in Cyclohexane.
W. L. Jorgensen, N. A. McDonald, M. Selmi, and P. R. Rablen
J. Am. Chem. Soc., 117, 11809-11810 (1995).

194. SCRF/Monte Carlo Study of Solvent Effects on a Polar [2 + 2] Cycloaddition.
D. Lim and W. L. Jorgensen
J. Phys. Chem., 100, 17490-17500 (1996).

195. Molecular Recognition of Carbohydrates: Interaction of Diols with Acetate Ion.
W. L. Jorgensen, W. Damm, A. Frontera, and M. L. Lamb
NATO ASI Ser., Ser. C, 485, 115-126 (1996).

196. Monte Carlo vs. Molecular Dynamics for Conformational Sampling.
W. L. Jorgensen and J. Tirado-Rives
J. Phys. Chem., 100, 14508-14513 (1996).

197. The Origin of Self-Assembling Ternary Complex Stabilities and Template Ratios in Carceplex Formation.
K. Nakamura, C. Sheu, A. E. Constable, K. N. Houk, J. C. Sherman, R. G. Chapman, and W. L. Jorgensen
J. Am. Chem. Soc., 119, 4321-4322 (1997).

198. Viability of Molecular Modeling with Pentium-Based PC's.
J. Tirado-Rives and W. L. Jorgensen
J. Comp. Chem., 17, 1385-1386 (1996).

199. Monte Carlo Investigations of Solvent Effects on the Chorismate to Prephenate Rearrangement.
H. A. Carlson and W. L. Jorgensen,
J. Am. Chem. Soc., 118, 8475-8484 (1996).

200. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids.
W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives
J. Am. Chem. Soc., 118, 11225-11236 (1996).

201. Performance of the AMBER94, MMFF94, and OPLS-AA Force Fields for Modeling Organic Liquids.
G. Kaminski and W. L. Jorgensen
J. Phys. Chem., 100, 18010-18013 (1996).

202. Binding Affinities for Sulfonamide Inhibitors with HumanThrombin using Monte Carlo Simulations with a Linear Response Method.
D. K. Jones-Hertzog and W. L. Jorgensen,
J. Med. Chem., 40, 1539-1549 (1997).

203. Energetics of Cation-Olefin Addition in the Gas Phase and in Solution.
C. Jenson and W. L. Jorgensen
Synlett, 518-520 (1997). (E. J. Corey Issue)

204. Free Energies of Solvation in Chloroform and Water from a Linear Response Approach. N. A. McDonald, H. A. Carlson, and W. L. Jorgensen
J. Phys. Org. Chem., 10, 563-576 (1997). (F. G. Bordwell Issue)

205. Approaches to Protein-Ligand Binding from Computer Simulations.
W. L. Jorgensen, E. M. Duffy, J. W. Essex, D. L. Severance, J. F. Blake, D. K. Jones- Hertzog, M. L. Lamb, and J. Tirado-Rives
NATO ASI Ser., Ser. E, 342, 21-34 (1997).

206. Computational Binding Studies of Orthogonal Cyclosporin-Cyclophilin Pairs.
A. C. Pierce and W. L. Jorgensen
Angew. Chem., 109, 1595-1598 (1997). Angew. Chem. Int. Ed. Engl., 36, 1466-1469 (1997).

207. Molecular Dynamics of the Unfolding of Barnase in Water and 8M Aqueous Urea.
J. Tirado-Rives, M. Orozco, and W. L. Jorgensen
Biochemistry, 36, 7313-7329 (1997).

208. The OPLS All-Atom Force Field for Carbohydrates.
W. Damm, A. Frontera, J. Tirado-Rives, and W. L. Jorgensen
J. Comp. Chem., 18 , 1955-1970 (1997).

209. Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyridine and Diazenes.
W. L. Jorgensen and N. A. McDonald
J. Mol. Struct. (Theochem.), 424, 145-155 (1998). (L. Salem Issue.)

210. Monte Carlo Simulations for Proteins: Binding Affinities for Trypsin-Benzamidine Complexes via Free Energy Perturbations.
J. W. Essex, D. L. Severance, J. Tirado-Rives, and W. L. Jorgensen,
J. Phys. Chem., 101 , 9663-9669 (1997).

211. Computational Investigations of Carbenium Ion Reactions Relevant to Sterol Biosynthesis.
C. Jenson and W. L. Jorgensen,
J. Am. Chem. Soc., 118, 10846-10854 (1997).

212. Elucidation of Transition Structures and Solvent Effects for Epoxidations by Dimethyldioxirane.
C. Jenson, J. Liu, K. N. Houk, and W. L. Jorgensen,
J. Am. Chem. Soc., 119, 12982-12983 (1997).

213. Computational Approaches to Molecular Recognition.
M. L. Lamb and W. L. Jorgensen,
Curr. Opinion Chem. Biol., 1, 449-457 (1997).

214. BOSS - Biochemical and Organic Simulation System.
W. L. Jorgensen,
Encyclopedia of Computational Chemistry, P. v.R. Schleyer, Ed.; Wiley: New York, 1998; Vol. 5, p 3281-3285.

215. ChemEdit - An Interactive Editor for Chemists.
D. Lim and W. L. Jorgensen,
Encyclopedia of Computational Chemistry, P. v.R. Schleyer, Ed.; Wiley: New York, 1998; Vol. 5, p 3295-3302.

216. OPLS Force Fields.
W. L. Jorgensen
Encyclopedia of Computational Chemistry, P. v.R. Schleyer, Ed.; Wiley: New York, 1998; Vol. 3, p 1986-1989.

217. Monte Carlo Simulations of Liquids.
W. L. Jorgensen
Encyclopedia of Computational Chemistry, P. v.R. Schleyer, Ed.; Wiley: New York, 1998; Vol. 3, p 1754-1763.

218. Temperature Dependence of TIP3P, SPC, and TIP4P Water from NPT Monte Carlo Simulations: Seeking a Temperature of Maximum Density.
W. L. Jorgensen and C. Jenson,
J. Comp. Chem., 19 , 1179-1186 (1998). (N. L. Allinger Issue.)

219. Computation of Free Energy Changes in Solution.
W. L. Jorgensen
Encyclopedia of Computational Chemistry, P. v.R. Schleyer, Ed.; Wiley: New York, 1998; Vol. 2, p 1061-1070.

220. A QM/MM Method Based on CM1A Charges: Applications to Solvent Effects on Organic Equilibria and Reactions.
G. A. Kaminski and W. L. Jorgensen,
J. Phys. Chem. B, 102, 1787-1796 (1998).

221. Preorganized Metallomacrocycles: Improved Binding and Selectivity of Ammonia over Primary Amines.
F. C. J. M. van Veggel, H. G. Noorlander-Bunt, W. L. Jorgensen and D. N. Reinhoudt
J. Org. Chem., 63, 3554-3559 (1998).

222. Ab Initio Calculations on Hydrogen-Bonded Complexes of Small Organic Molecules with Water.
P. R. Rablen, J. W. Lockman, and W. L. Jorgensen
J. Phys. Chem. A, 102, 3782-3797 (1998).

223. Monte Carlo Investigations of Selective Anion Complexation by a Bis(phenylurea)-p-tert-Butylcalix[4]arene.
N. A. McDonald, E. M. Duffy, and W. L. Jorgensen
J. Am. Chem. Soc., 120, 5104-5111 (1998).

224. Investigations of Neurotrophic Inhibitors of FK506 Binding Protein via Monte Carlo Simulations.
M. L. Lamb and W. L. Jorgensen
J. Med. Chem., 41, 3928-3939 (1998).

225. Conformational Complexity of Succinic Acid and Its Monoanion in the Gas Phase and in Solution: Ab Initio Calculations and Monte Carlo Simulations.
D. J. Price, J. D. Roberts, and W. L. Jorgensen,
J. Am. Chem. Soc., 120, 9672-9679 (1998).

226. Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyrrole, Furan, Diazoles, and Oxazoles.
W. L. Jorgensen and N. A. McDonald,
J. Phys. Chem. B, 102, 8049-8059 (1998).

227. Ab Initio and Monte Carlo Study of Solvent Effects on a 1,3-Dipolar Cycloaddition.
M. P. Repasky and W. L. Jorgensen,
J. Chem. Soc., Faraday Discuss., 110, 379-389 (1998).

228. Prediction of Binding Affinities for TIBO Inhibitors of HIV-1 Reverse Transcriptase Using Monte Carlo Simulations in a Linear Response Method.
R. H. Smith, Jr., W. L. Jorgensen, J. Tirado-Rives, M. L. Lamb, P. A. Janssen, C. J. Michejda, and M. B. Kroeger Smith,
J. Med. Chem., 41, 5272-5286 (1998).

229. Solvent as Catalyst - Computational Studies of Organic Chemistry in Solution.
D. Lim, C. Jenson, M. P. Repasky, and W. L. Jorgensen,
In Transition State Modeling for Catalysis, D. Truhlar and K. Morokuma, Eds.,
ACS Symposium Ser., 721, 74-85 (1999).

230. Computational Studies of Molecular Recognition from Alkane Dimers to Protein-Ligand Binding.
W. L. Jorgensen, E. M. Duffy, J. W. Essex, D. L. Severance, J. F. Blake, N. A. McDonald, and J. Tirado-Rives,
In "Crystal Engineering", K. R. Seddon & M. Zaworotko, Eds.; Kluwer: Amsterdam, 1999; p 113-125.

231. Estimation of the Binding Affinities of FKBP12 Inhibitors Using a Linear
Response Method.
M. L. Lamb, J. Tirado-Rives, and W. L. Jorgensen,
Bioorg. Med. Chem., 7, 851-860 (1999). (D. Barton memorial.)

232. Computational Studies of the Molecular Recognition of Halide Anions by Calix[4]Aromatics.
N. A. McDonald, W. P. van Hoorn, E. M. Duffy, and W. L. Jorgensen,
NATO ASI Ser., Ser. C, 527, 147-156 (1999).

233. OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem.
R. C. Rizzo and W. L. Jorgensen,
J. Am. Chem. Soc., 121, 4827-4836 (1999).

234. Selective Anion Complexation by a Calix[4]pyrrole Investigated by Monte Carlo Simulations.
W. P. van Hoorn and W. L. Jorgensen,
J. Org. Chem., 64, 7439-7444 (1999).

235. Host-Guest Chemistry of Rotaxanes and Catenanes: Application of a Polarizable All-Atom Force to Cyclobis(paraquat-p-phenylene) Complexes with Disubstituted Benzenes and Biphenyls.
G. A. Kaminski and W. L. Jorgensen,
Perkin Trans. 2, 2365-2376 (1999). (R. Squires memorial.)

236. Perspective on "Equation of State Calculations by Fast Computing Machines".
W. L. Jorgensen
Theor. Chem. Acc., 103, 225-227 (2000).(New Century Issue)

237. Developing a Dynamic Pharmacaphore Model for HIV-1 Integrase.
H. A. Carlson, K. M. Masukawa, W. L. Jorgensen, R. D. Lins, J. M. Briggs, and J. A. McCammon,
J. Med. Chem., 43, 2100-2114 (2000).

238. Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water.
E. M. Duffy and W. L. Jorgensen,
J. Am. Chem. Soc., 122, 2878-2888 (2000).

239. Monte Carlo Calculations on HIV-1 Reverse Transcriptase Complexed with the Nonnucleoside Inhibitor 8-Cl TIBO: Contribution of the L100I and Y181C Variants to Protein Stability and Biological Activity.
M. B. Kroeger Smith, M. L. Lamb, J. Tirado-Rives, W. L. Jorgensen, C. J. Michejda, S. K. Ruby, and R. H. Smith, Jr.,
Protein Engin., 13, 413-421 (2000).

240. A five-site model liquid water and the reproduction of the density anomaly by rigid, non-polarizable models.
M. W. Mahoney and W. L. Jorgensen,
J. Chem. Phys., 112, 8910-8922 (2000).

241. Origin of the Inversion of the Acidity Order for Haloacetic Acids on Going from the Gas Phase to Solution.
K. B. Wiberg, S. Clifford, W. L. Jorgensen, and M. Frisch,
J. Phys. Chem. A, 104, 7625-7628 (2000).

242. Prediction of Drug Solubility from Monte Carlo Simulations.
W. L. Jorgensen and E. M. Duffy,
Bioorg. Med. Chem. Lett., 10, 1155-1158 (2000).

243. Analysis of Binding Affinities for Celecoxib Analogs with COX-1 and COX-2 from Docking and Monte Carlo Simulations an Insight into COX-2/COX-1 Selectivity.
M. L. Plount Price and W. L. Jorgensen,
J. Am. Chem. Soc, 122, 9455-9466 (2000).

244. Computational Binding Studies of Human pp60c-src SH2 Domain with a series of Nonpeptide, Phosphophenyl-Containing Ligands.
Daniel J. Price and W. L. Jorgensen,
Biorg. Med. Chem. Lett., 10, 2067-2070(2000).

245. Validation of a Model for the Complex of HIV-1 Reverse Transcriptase with Sustiva through Computation of Resistance Profiles.
R. C. Rizzo, De-Ping Wang, J. Tirado-Rives, and W. L. Jorgensen,
Science, 122, 12898-12900 (2000).

246. Estimation of Binding Affinities for HEPT and Nevirapine Analogs with HIV-1 Reverse Transcriptase via Monte Carlo Simulations.
R. C. Rizzo, J. Tirado-Rives, and W. L. Jorgensen,
J. Med. Chem., 44, 145-154 (2001).

247. Diffusion constant of the TIP5P model liquid water.
M. W. Mahoney, and W. L. Jorgensen,
J. Chem. Phys., 114, 363-366 (2001).

248. Rapid Estimation of Electronic Degrees of Freedom in Monte Carlo Calculations for Polarizable Models of Liquid Water.
M. W. Mahoney and W. L. Jorgensen,
J. Chem. Phys., 114, 9337-9349 (2001).

249. Rationale for the Observed COX-2/COX-1 Selectivity of Celecoxib from Monte Carlo Simulations.
M. L. P. Price, and W. L. Jorgensen,
Biorg. Med. Chem. Lett., 11, 1541-1544 (2001)

250. Efficient Exploration of Conformational Space Using the Stochastic Search Method: Application to ß-peptide Oligomers.
J. Chandrasekhar, M. Saunders, and W. L. Jorgensen,
J. Comp. Chem., 22, 1646-1654 (2001).

251. Gas-Phase and Liquid-State Properties of Esters, Nitriles, and Nitro Compounds with the OPLS-AA Force Field.
M.L.P. Price, D. Ostrovsky, and W. L. Jorgensen,
J. Comp. Chem., 22, 1340-1352 (2001).

252. Improved Convergence of Binding Affinities with Free Energy Perturbation: Application to Nonpeptide Ligands with pp60c-src SH2 Domain.
D. L. Price, and W. L. Jorgensen,
J. Comp. Aided Mol. Design., 15, 681-695 (2001).

253. Estimation of Binding Affinities for Selective Thrombin Inhibitors via Monte Carlo Simulations.
A. C. Pierce, and W. L. Jorgensen,
J. Med. Chem., 44, 1043-1050 (2001).

254. Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides.
G. Kaminski, R. A. Friesner, J. Tirado-Rives and W. L. Jorgensen,
J. Phys. Chem. B, 105, 6474-6487 (2001).

255.Protein Structure Based on NMR Data: An Enhanced Monte carlo Approach.
A. C. Pierce, and W. L. Jorgensen,
J. Biomol. NMR, 00, 000-000 (2001).Submitted

256. Perfluoroalkanes: Conformational Analysis and Liquid-State Properties from AB Initio and Monte Carlo Calculations.
E. K. Watkins, and W. L. Jorgensen,
J. Phys. Chem. A, 105, 4118-4125 (2001).

257. COX-2, Src SH2 Domain, HIV Reverse Transcriptase, and Thrombin: Computational Approaches to Drug Design.
W. L. Jorgensen, M.L.P. Price, D.J. Price, R.C. Rizzo, D. Wang, AC Pierce and J. Tirado-Rives,
In Free Energy Calculations in Rational Drug Design, M. R. Reddy and M. D. Elion, Eds., Kluwer, 2001, p 299-316.

258. New Linear Interaction Method for Binding Affinity Calculations Using a Continum Solvent Model.
R. Zhou, R. A. Friesner, A. Ghosh, R. C. Rizzo, W. L. Jorgensen and R. M. Levy,
J. Phys. Chem. B, 105, 10388-10397 (2001).

259. Antiviral Drug Design: Computational Analyses of the Effects of the L100I Mutation for HIV-RT on the binding of NNRTI's
D.-P Wang, R. C. Rizzo, J. Tirado-Rives, and W. L. Jorgensen,
Bioorg. Med. Chem. Lett., 11, 2799-2802 (2001).

260. Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions.
M. W. Mahoney and W. L. Jorgensen,
J. Chem. Phys., 116, 10758-10768 (2001).

261. Improved Semiempirical Heats of Formation through the Use of Bond and Group Equivalents.
M. P. Repasky, J. Chandrasekhar, and W. L. Jorgensen,
J. Comp. Chem., 23, 498-510 (2002).

262. Prediction of Drug Solubility from Structure.
W.L. Jorgensen and E. M. Duffy,
Adv. Drug Delivery Reviews,54, 355-366 (2002).

263. Three- versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for Phosphine oxide and phosphinous acid.
S.S. Wesolowski, N. R. Brinkmann, E. F. Valeev, H. F. Schaefer III, M. P. Repasky, and W. L. Jorgensen,
J. Chem. Phys. 116, 112-122 (2002).

264. QM/MM Simulations of Cycloaddition Reactions in Water: Contribution of Enhanced Hydrogen Bonding at the Transition State to the Solvent Effects.
J. Chandrasekhar, S. Shariffskul, and W.L. Jorgensen,
J. Phys. Chem. B, 106, 8078-8085 (2002). (Tully Issue).

265. Estimation of Binding Affinities for Celecoxib Analogues with COX-2 via Monte Carlo - Extended Linear Response.
S.S. Wesolowski and W.L. Jorgensen,
Bioorg. Med. Chem. Lett., 12, 267-270 (2002).

266. Prediction of Activity for Non-nucleoside Inhibitors with HIV Reverse Transcriptase Based on Monte Carlo Simulations.
R. C. Rizzo, M. Udier Blagovic, D.-P. Wang, E.K. Watkins, M.B. Kroeger Smith, R.H. Smith, Jr., J. Tirado-Rives, and W. L. Jorgensen
J. Med. Chem., 45, 2970-2987 (2002).

267. PDDG/PM3 and PDDG/MNDO: Improved Semiempirical Methods.
M.P. Repasky, J. Chandrasekhar, and W.L. Jorgensen
J. Comput. Chem., 23, 1601-1622 (2002).

268. Molecular Modeling Calculations of HIV-1 Reverse Transcriptase Nonnucleoside Inhibitors: Correlation of Binding Energy with Biological Activity for Novel 2-Aryl-Substituted Benzimidazole Analogs.
M.B. Kroeger Smith, B.M. Hose, A. Hawkins, J. Lipchock, R.C. Rizzo, J. Tirado-Rives, W. L. Jorgensen, C.J. Michejda, D.W. Farnsworth, and R.H., Jr. Smith
J. Med. Chem., 46, 1940-1947 (2003).

269. Monte carlo backbone sampling for polypeptides with variable bond angles and dihedral angles using concerted totations and a gaussian bias.
J. Ulmschnider and W.L. Jorgensen,
J. Chem. Phys., 118, 4261-4271 (2003).

270. Investigation of Solvent Effects for the Claisen Rearrangement of Chorismate to Prephanate: Mechanistic Interpretation via Near Attack Conformations.
M.P. Repasky, C.R.W. Guimaraes, J. Chandrasekhar, J. Tirado-Rives, and W.L. Jorgensen,
J. Am. Chem. Soc., 125, 6663-6672 (2003).

271. Contributions of Conformational Compression and Preferential Transition State Stabilization to the Rate Enhancement by Chorismate Mutase.
C.R.W. Guimaraes, M.P. Repasky, J. Chandrasekhar, J. Tirado-Rives, W.L. Jorgensen,
J. Am. Chem. Soc., 125, 6892-6899 (2003).

272. Activity Predictions for Efavirenz Analogues with the K103N Mutant of HIV Reverse Transcriptase.
E.K. Watkins; M. Udier-Blagovic, J. Tirado-Rives, and W.L. Jorgensen,
Bioorg. Med. Chem. Lett., 13, 3337-3340 (2003).

273. Validation of a Model for the Complex of HIV-1 Reverse Transcriptase with the Novel Non-nucleoside Inhibitor TMC125.
M. Udier-Blagovic, J. Tirado-Rives and W. L. Jorgensen,
J. Am. Chem. Soc., 125, 6016-6017 (2003).

274. Analyses of Activuty for Factor Xa Inhibitors Based on Monte Carlo Simulations.
D. Ostrovsky; M. Udier-Blagovic and W.L. Jorgensen,
J. Med. Chem., 46, 5691-5699 (2003).

275. Extension of the PDDG/PM3 and PDDG/MNDO Semiempirical Molecular Orbital Methods to Halogens.
I. Tubert-Brohman; C.R.W. Guimaraes, M.P. Repasky & W.L. Jorgensen,
J. Comput. Chem., 25 138-150, (2004).

276. Structural and Energetic Analyses for the Effects of the K103N Mutation of HIV-1 Reverse Transcriptase on Efavirenz Analogs
M.Udier-Blagovic; J. Tirado-Rives and W.L. Jorgensen,
J. Med. Chem. 46, 2389-2392 (2004).

277. Steric Retardation of SN2 Reactions in the Gas Phase and Solution.
Vayner, G.; Houk, K.N.; Jorgensen, W.L.; Brauman, J.I.,
J. Am. Chem. Soc. 126, 0000-0000 (2004).

278. WEB Services as an Applications' Integration Tool. QikProp Case Study.
Laoui, A.; Jorgensen, W.L.; Polyakov, V.R.
00,0000-0000 (2004).

279.Polypeptide Folding using Monte Carlo Sampling, Concerted Rotation, and Continum Solavation.
Ulmschneider, J.P.; Jorgensen, W.L.,
J. Am. Chem. Soc. 126, 1849-1857 (2004).

280. General Model for Estimation of the Inhibition of Protein Kinases using Monte Carlo Simulations.
Tominaga, Y. & Jorgensen, W.L.
J. Med. Chem. 47, 2534-2549(2004).

281.Accuracy of Free Energies of Hydration from CM1 and CM3 Atomic Charges.
Blagovic, M.U.; Morales de T., P.; Pearlman, S.A.; Jorgensen, W.L.
J. Comput. Chem. 25, 1322-1332 (2004).

282.HIV Reverse Transcriptase Variants: Molecular Modeling of Y181C, V106A, L100I, and K103N Mutations with Non-Nucleoside Inhibitors.
Kroeger Smith, K.; Ruby, S.; Horouzhenko, S.; Buckingah, B.; Richardson, J.; Puleri, I.; Potts, E.; Jorgensen, W.L.; Arnold, E.; Zhang, W.; Hughes, S.H.; Michedja, C.J.; Smith, Jr., R.H.
Perspec. Drug Disc. Design 00, 0000-0000 (2004). In Press.

283. The Many Roles of Computation in Drug Discovery.
Jorgensen, W. L.,
Science 303, 1813-1818 (2004).

284. Free Energies of Hydration from a Generalized Born Model and an All-Atom Force Field.
Jorgensen, W. L.; Ulmschneider, J. P.; Tirado-Rives, J.
J. Phys. Chem. B 108, 16264-16270 (2004).

285. Energetic Preferences for a, b- versus b, g-Unsaturation.
Lee, P. S.; Du, W.; Boger, D. L.; Jorgensen, W. L.
J. Org. Chem. 69, 5448-5453, (2004).

286. Solvent Effects and Mechanism for a Nucleophilic Aromatic Substitution from QM/MM Simulations.
O. Acevedo, W. L. Jorgensen,
Org. Lett. 6, 281-2884, (2004).

287. Monte Carlo Backbone Sampling for Nucleic Acids using Concerted Rotations including Variable Bond Angles.
Ulmschneider, J. P.; Jorgensen, W. L.
J. Phys. Chem. B 108, 16883-16892, (2004).

288. Relationship between side chain structure and 14-helix stability of b3-peptides in water.
Kritzer, J. A.; Tirado-Rives, J.; Hart, S. A.; Lear, J. D.; Jorgensen, W.L.; Schepartz, A.
J. Am. Chem. Soc. 00, 0000-0000, (2004). In press.

289. Discovery of a Potent, Selective, and Efficacious Class of Reversible a-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Effective as Analgesics.
Boger, D. L.; Miyauchi, H.; Du, W.; Hardouin, C.; Fecik, R. A.; Cheng, H.; Hwang, I.; Hedrick, M. P.; Leung, D.; Acevedo, O.; Guimaraes, C. R. W.; Jorgensen, W. L.; Cravatt, B. F.
J. Med. Chem. 47, 0000-0000, (2004). In press.

290. Macrophomate Synthase: QM/MM Simulations Address the Diels-Alder versus Michael-Aldol Reaction Mechanism.
Guimaraes, C. R. W ; Blagovic, M. U.; Jorgensen, W. L.,
J. Am. Chem. Soc. 00, 0000-0000, (2005). In press.

291. Potential energy functions for atomic-level simulations of water, and organic and biomolecular systems.
Jorgensen, W. L.; Tirado-Rives, J.
Proc. Nat. Acad. Sci. USA 00, 0000-0000, (2005).
Special Issue on Chemical Theory and Computation. Submitted.
 

Research Support 
Dr. Jorgensen has had uninterrupted research support from the National Science Foundation since 1977 and from the National Institutes of Health since 1980. His work has also been supported by the Office of Naval Research since 1994. Dr. Jorgensen is part of the Biophysical Training Grant at Yale. Postdoctoral fellows in his laboratory are usually supported by national and industrial fellowships - recently, NIH, Roche Research Foundation, Bayer Pharmaceuticals, and the government of Spain. A NATO travel grant is shared by Dr. Jorgensen and Dr. F. van Veggel at the University of Twente.

Current Co-workers --
Dr. Julian Tirado-Rives (Assoc. Res. Scientist, 1985-)
Patricia Morales (Res. Asst., 1990-)
Prof. J. Chandrasekhar (V.P., 1999-)
Prof. Richard Smith (V. P., 1999-)
Dr. Marilyn Kroeger-Smith (V.P., 1999-)
Cristiano Guimaraes (P.A., 2001- )
Ivan Truber-Broham (Ph.D., 2006)
Thersa Lyons (Ph.D), 2007)
Hongyu Jaing (Ph.D., 2008)
Siegfried Leung (Ph.D., 2008)
Sara Nichols (Ph.D., 2008)
Kurt Sattelmeyer (P.A., 2004- )
Patrick S. Lee (P.A. 2003-)
Orlando Acevedo (P.A. 2003-)
Juliana Ruiz-Caro (P.A. 2004-)
Gabriela Barreiro (P.A. 2004-)

Past Co-workers
John E. Munroe (M. S., 1977)
Dean Jaegels (B. S., 1981)
Timothy D. Salatin (Ph.D., 1980)
Robert C. Binning (P.D., 1980)
David Yang (B. S., 1981)
Bernard Bigot (V.P., 1980-81)
Mustafa Ibrahim (Ph.D., 1981)
Barbara Roos-Kozel (Ph.D., 1982)
David Spellmeyer (B.S., 1983)
David McLaughlin (Ph.D., 1983)
Michael E. Cournoyer (Ph.D.,1983)
Scott Smith (B. S., 1983)
Julia A. Schmidt (Ph.D., 1984)
J. Chandrasekhar (V.P., 1980-84)
Carol Swenson (M.S., 1984)
Catherine Peishoff (Ph.D., 1985)
Debra S. Garner (B.S., l985)
Jeffry D. Madura (Ph.D., l985)
Dr. C. Ravimohan (P.D., 1984-5)
Jeffrey Evanseck (B. S., 1986)
Dr. Roberto Rozas (V.P., 1985-6)
Dr. M. Leonor Contreras (V. P., l985-6)
Dr. Pascal Metivier (P.D., 1985-6)
Jiali Gao (Ph.D., 1987)
Mark Bures (Ph.D., 1987)
Dr. Mustafa Ibrahim (Vis. Prof., 1987-8)
Alan Gushurst (Ph.D., 1988)
Cynthia MacMahon (M.S., 1989)
Stephane Boudon (1987-9)
J. Kathleen Buckner (Ph.D., 1988)
Kathleen A. Novak (M.S., 1989)
Ralph T. Mosley (M.S., 1989)
Weiya Yun (M.S., 1990)
James Briggs (Ph.D., 1990)
Scott G. Wierschke (M.S., 1990)
Dr. James F. Blake (Ph.D., 1990; P.D., 90-91)
Dr. Julianto Pranata (P.D., 1988-91)
Tooru Matsui (P.D., 1989-91)
Dr. Scott A. Gothe (P.D., 1989-92)
Dr. Genevieve Paderes (Ph.D., 1988; P.D., 88-91)
Harold Helson (Ph.D., l993)
Dr. Ellen R. Laird (Ph.D., 1990; P.D., 90-92)
Toan Nguyen (Ph.D., 1993)
Prof. Modesto Orozco (V.P., 1991-93)
Jan M. Fleischer (Ph.D., 1994)
Shenna Sinclair (Ph.D., 1994)
Daniel L. Severance (Ph.D., 1993)
Erin M. Duffy (Ph.D., 1994)
David Maxwell (Ph.D., 1995)
Jonathan Essex (P.D., 1992-4)
Ingvar Lagerstedt (P.D., 1992-4)
Daqing Gao (M. S., 1995)
Debbie K. Jones-Hertzog (P.D., 1994-6)
Dr. Arshad Khan (Visiting Prof., 1996)
Heather Carlson (Ph.D., 1996)
Vickie Tsu (B.S., 1997)
Wendy Schaeffer (B.S., 1997)
Rong Liu (Ph.D., 1996)
Dr. Antonio Frontera (P.D., 1995-6)
Dr. Wolfgang Damm (P.D., 1995-7)
George Kaminski (Ph.D., 1998)
Nora McDonald (Ph.D., 1998)
Michelle Lamb (Ph.D., 1998)
Corky Jenson (Ph.D., 1999)
Iordanis Houdaverdis (P.D., 1999)
Dr. Dongchul Lim (P.D. 1996-1999)
Dr. Willem van Hoorn (P.D. 1997-1999)
Melissa Plount (Ph.D., 2000)
Daniel Price (Ph.D., 2000)
Michael Mahoney (Ph.D., 2000)
Albert Pierce (Ph. D., 2000)
Shane Shariffskul (undergraduate 1999-2001)
Robert Rizzo (Ph.D., 2001)
Dr. DePing Wang (P.D., 1999-2001)
Chiansan Ma (U. 2001-)
Matthew Repasky (Ph.D., 2001)
Dr. Edward Watkins (Assoc. Res. Scientist, 1999-2001)
Hag-Sung Kim (V.P., 2001-)
Shoshannah Pearlman (M.Sc.,2002)
Steve Wesolowski (P.A., 2000-2003 )
Derrick Howard, (U, 2004)
Fenglou Mao (P.A., 2001-)
Yukio Tominaga (P.A., 2001-)
Denis Ostrovsky (Ph.D., 2002)
Oladapo Babatunde, (U, 2004)
Marina Udier (Ph.D., 2004)
Jakob Ulmschneider (Ph.D., 2004)