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`VITA OF WILLIAM L. JORGENSEN
`
`
`
`Department of Chemistry
`Yale University
`225 Prospect Street
`New Haven, Connecticut 06520-8107
`
`Telephone: (203)432-6278
`Fax: (203)432-6299
`Email: william.jorgensen@yale.edu
`Website : http://www.jorgensenresearch.com
`Date of Birth: October 5, 1949 (New York, New York)
`
`Employment
`Sterling Professor of Chemistry, Yale University
`2009-
`2009-2012 Director, Division of Physical Sciences and Engineering, Yale University
`1990-2009 Whitehead Professor of Chemistry, Yale University
`1989
`
`Visiting Professor, Harvard University.
`1985-1990 Herbert C. Brown Professor of Chemistry, Purdue University.
`1984-1987 Head, Organic Chemistry Division, Purdue University.
`1982-1990
`Professor, Department of Chemistry, Purdue University.
`1979-1982 Associate Professor, Department of Chemistry, Purdue University.
`1975-1979 Assistant Professor, Department of Chemistry, Purdue University.
`1970-1975 Graduate student, Harvard University (Advisor: E. J. Corey).
`
`Education
`- Ph. D. in Chemical Physics
`1970-1975 Harvard University
`1967-1970
`Princeton University - A. B. in Chemistry
`
`Honors
`2012 Hildebrand Award in the Theoretical and Experimental Chemistry of Liquids (ACS)
`2011 Member, National Academy of Sciences
`2010 Member, International Academy of Quantum Molecular Science
`2009
` Fellow, American Chemical Society
`2007 Member, American Academy of Arts and Sciences
`2004 Sato Memorial International Award - Pharmaceutical Society of Japan
`2004 Award in Computational Biology – Intl. Society for Quantum Biology and
`
`Pharmacology
`1998 Award for Computers in Chemical and Pharmaceutical Research (ACS)
`1994 Fellow, American Association for the Advancement of Science
`1990 Arthur C. Cope Scholar Award, American Chemical Society (ACS)
`1990
`Special Creativity Award, National Science Foundation
`1989
`Special Creativity Award, National Science Foundation
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`1986 Annual Medal of the International Academy of Quantum Molecular Sciences
`1979 Alfred P. Sloan Foundation Fellow
`1978 Camille and Henry Dreyfus Foundation Teacher-Scholar
`1970 A.B. summa cum laude; McCay Prize in Chemistry (Princeton)
`
`Invited Lectures
`Dr. Jorgensen has presented more than 600 invited lectures including such distinguished
`lectureships as 7th Marvel Symposium, U. Arizona; 15th Leermakers Symposium, Wesleyan
`U.; 1988 Nobel Symposium; Organic Synthesis Distinguished Lecturer, U. Colorado; 6th W. S.
`Johnson Lectures, Stanford U.; Steiglitz Memorial Lecturer, Chicago ACS; Research Scholar
`Lecturer, Drew U.; Royal Society Faraday and Perkin Lectures; Visiting Lecturer, ETH Zürich;
`34th National Organic Symposium; Tetrahedron Symposium 2004 & 2008; Tanabe Lecturer,
`Scripps; Hirschmann Lecturer, Oberlin; Gunning Lecturer, U. Alberta; H. C. Brown Lecturer,
`Purdue U.; Schleyer Lecturer, U. Georgia; Gerhard Closs Lecturer, U. Chicago; ISQBP Plenary
`Lecturer; BMS Lecturer, Scripps; 3eme Cycle Lecturer, Switzerland; Olsen Lecturer, Utah Sate;
`Lise Meitner Lecturer, Israel; Gilda Loew Memorial Lecturer, ISQBP; J. Wiley Lecturer,
`Scripps; Grandpierre Lecturer, Columbia U.; Molecular Physics Lecturer, Thermodynamics
`2011 (Athens); MGMS Lecturer, Comput. Mol. Sci. 2012; Federico Arcamone Lecturer, IIT
`Genoa; Kolthoff Lecturer, U. Minnesota; Bryan E. Koehler Lecturer, UC Riverside; Bone
`Lecturer, Wilkes U.; Topliss Award Lecturer, U. Michigan. A complete list of recent invited
`lectures is at the end of this document.
`
`Editor
`Journal of Chemical Theory and Computation, 2005-
`Journal of Chemical Information and Modeling (formerly JCICS), 2005-2013
`Journal of Chemical Information and Computer Sciences (JCICS), 2004
`Encyclopedia of Computational Chemistry, 2001-2005
`Journal of Computational Chemistry, 2002 –2003
`
`Member or Officer
`National Institutes of Health, Medicinal Chemistry A Study Section, 2001-2004
`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
`
`American Chemical Society Committees
`W. Gibbs Medal Nominating Committee, 2001-2004
`Board of Editors, 2004-
`ACS Executive Director’s 2010 Committee, 2004-2009
`ACS Executive Director’s 2020 Committee, 2009-
`ACS Assessing the IT Future Committee, 2006
`Search Committee for the Publications Division President, 2007
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`Task Force to Recommend Appointments to the Governing Board of Publishing, 2009
`Chair, Search Committee for the Editor of ACS Medicinal Chemistry Letters, 2009
`Task Force on Author Rights and Obligations, 2009
`Chair, Search Committee for the Editor of the Journal of Medicinal Chemistry, 2010
`
`Yale Committees
`Fellow, Trumbull College, 1990-
`Physical Sciences & Engineering Advisory Committee, 1994-96, 2004-2012
`Biological Sciences Advisory Committee, 2004-2006
`Scholar Awards Committee, 2005-9
`Wilbur Cross Medal Committee, 2009-2012
`Chemical Biology Institute Advisory Committee, 2009-
`Science & Engineering Advisory Committee, 2009-2012
`Cancer Biology Institute Advisory Committee, 2011-
`Cooperative Research Committee, 2011-
`Screening Core Advisory Committee, 2012-
`Science Hill Building Committee, 2011-
`Chemistry Dept.: Advisory, Planning, Building, Hiring, Awards
`
`Memberships on Advisory Boards
`Analyst for Data Trace, Inc. (Chemtracts) 1986-98
`Advisory Committee, NIH Regional NMR Center (Columbia U.), 1986-90
`Scientific Advisory Board, Evans & Sutherland Inc., 1987-92
`Scientific Advisory Board, Ariad Pharmaceuticals Inc., 1991-
`Scientific Advisory Board, CombiChem Inc., 1994-1999
`Scientific Advisory Board, Schrödinger Inc., 1996-
`Scientific Advisory Board & Founder, Rib-X Pharmaceutical Inc., 2001-2013
`Scientific Advisory Board & Founder, Melinta Therapeutics Inc., 2013-
`Scientific Advisory Board, Vitae Pharmaceuticals, 2005-
`Current Consultant: Warp Drive Bio
`Expert Witness: Kaye Scholer LLP, 2004-; Kirkland & Ellis LLP, 2012-
`Past Consultant: Agouron, Parke-Davis, Pfizer, Pharmacia
`AAAS Electorate Nominating Committee, 2003-2006; Chair, 2004
`World Association of Theoretical & Computational Chemists (WATOC), 2003-9
`J. Allyn Taylor International Prize in Medicine Committee, 2006
`NIH, Centers for Chemical Informatics Advisory Board, 2006
`NSF, Mathematical & Physical Sciences Advisory Committee, 2006-9
`Advisory Board, IRB-BSC-CRG Joint Program, U. Barcelona, 2008-
`Advisory Committee, NCRR Resource for Integrated Glycotechnology, 2010-2013
`Israeli Council on Higher Education, Chemistry Evaluation Committee, 2011
`
`Editorial Advisory Boards
`Bioorganic and Medicinal Chemistry Letters, 1990-
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`Bioorganic and Medicinal Chemistry, 1992-
`Journal of Computer Aided Molecular Design, 1992-2010
`Supramolecular Chemistry, 1992-2009
`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, 1989-2003
`Theoretica Chimica Acta, 1990-94
`Theoretical Chemistry Accounts, 1997-2002
`Chemistry and Biology, 1994-2004
`Accounts of Chemical Research, 2001-2004; 2009-2014
`Journal of Medicinal Chemistry, 2013-
`
`Memberships in Professional Societies
`American Chemical Society
`Israeli Chemical Society (Honorary Life Member)
`American Association for the Advancement of Science
`International Society for Quantum Biology and Pharmacology
`World Association of Theoretical & Computational Chemists
`Connecticut Academy of Arts and Sciences
`Connecticut Academy of Science and Engineering
`International Academy of Quantum Molecular Science
`American Academy of Arts and Sciences
`National Academy of Sciences
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`Publications - W. L. Jorgensen
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`
`
`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, 749-753 (1970).
`
` 2. Charge Distribution Characteristics of Attractive Dominant Barriers.
` W. L. Jorgensen and L. C. Allen
` Chem. Phys. Letts., 7, 483 (1970).
`
`
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` 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.
`
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` 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, 3082-3090 (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).
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` 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).
`
`
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` 10. The Energetic Impact of Monohomoaromaticity.
` W. L. Jorgensen
` J. Am. Chem. Soc., 98, 6784 (1976).
`
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` 11. The Behavior of Trishomocyclopropenyl Cations.
` W. L. Jorgensen
` Tetrahedron Letters, 3027 (1976).
`
`
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` 12. The Structure and Stability of Coates' Cations.
` W. L. Jorgensen
` Tetrahedron Letters, 3033 (l976).
`
`
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` 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).
`
`
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` 14. The Similarity of Solvent Effects on Carbocations.
` W. L. Jorgensen
` J. Am. Chem. Soc., 99, 280 (1977).
`
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` 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).
`
`
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` 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).
`
`
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` 17. Simple Prediction of Substituent Sensitivity for Carbocations.
` W. L. Jorgensen
` J. Am. Chem. Soc., 99, 3840 (1977).
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` 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).
`
`
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` 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).
`
`
`
`+ + H2 as
`+  C3H3
` 23. MINDO/3 Calculation of the Potential Energy Surface for C3H5
`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).
`
`
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` 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).
`
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` 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).
`
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` 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).
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` 27. Monte Carlo Simulations of Liquid Hydrogen Fluoride.
` W. L. Jorgensen
` J. Am. Chem. Soc., 100, 7824 (1978).
`
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` 28. Deriving Intermolecular Potential Functions for the Water Dimer from Ab Initio
`Calculations.
` W. L. Jorgensen
` J. Am. Chem. Soc., 101, 2011 (1979).
`
`
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` 29. Minimal Basis Set Description of the Structure and Properties of Liquid Water.
` W. L. Jorgensen
` J. Am. Chem. Soc., 101, 2016 (1979).
`
`
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` 30. Basis Set Dependence in Monte Carlo Simulations of Liquid Hydrogen Fluoride.
` W. L. Jorgensen
` J. Chem. Phys., 70, 5888 (1979).
`
`
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` 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).
`
`
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` 32. An Intermolecular Potential Function for the Methanol Dimer from Ab Initio
`Calculations.
`
` W. L. Jorgensen
` J. Chem. Phys., 71, 5034 (1979).
`
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` 33. The Structure and Properties of Liquid Methanol.
` W. L. Jorgensen
` J. Am. Chem. Soc., 102, 543 (1980).
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` 34. The Structure and Properties of Liquid Ammonia.
` W. L. Jorgensen and M. Ibrahim
` J. Am. Chem. Soc., 102, 3309-3315 (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).
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` 37. Transferable Intermolecular Potential Functions for Water, Alcohols, and Ethers.
`Application to Liquid Water.
` W. L. Jorgensen
` J. Am. Chem. Soc., 103, 335 (1981).
`
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` 38. Transferable Intermolecular Potential Functions. Application to Liquid Methanol
`Including Internal Rotation.
` W. L. Jorgensen
` J. Am. Chem. Soc., 103, 341-345 (1981).
`
`
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` 39. Simulation of Liquid Ethanol Including Internal Rotation.
` W. L. Jorgensen
` J. Am. Chem. Soc., 103, 345-350 (1981).
`
`
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` 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. Comput. 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).
`
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` 43. Internal Rotation in Liquid 1,2-Dichloroethane and n-Butane.
` W. L. Jorgensen
` J. Am. Chem. Soc., 103, 677 (1981).
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` 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).
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` 46. Sampling Methods for Monte Carlo Simulations of n-Butane in Dilute Solution.
` B. Bigot and W. L. Jorgensen
` J. Chem. Phys., 75, l944 (1981).
`
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` 47. Pressure Dependence of the Structure and Properties of Liquid n-Butane.
` W. L. Jorgensen
` J. Am. Chem. Soc., 103, 4721 (1981).
`
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` 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).
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` 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).
`
`
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` 50. Comment on Simulations of Liquid Ammonia Based on Quantum Mechanical Potential
`Functions.
` W. L. Jorgensen
` J. Chem. Phys., 75, 2026 (1981).
`
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` 5l. Pressure Dependence of Hydrogen Bonding in Liquid Methanol.
` W. L. Jorgensen and M. Ibrahim
` J. Am. Chem. Soc., 104, 373 (l982).
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` 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).
`
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` 53. Pressure Dependence of the Mixing of Enantiomeric Liquids, l,2-Dichloropropane.
` W. L. Jorgensen and B. Bigot
` J. Phys. Chem., 86, 2867 (1982).
`
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` 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
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` J. Org. Chem., 47, 4873 (1982).
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` 56. Revised TIPS for Simulations of Liquid Water and Aqueous Solutions.
` W. L. Jorgensen
` J. Chem. Phys., 77, 4156 (1982).
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` 57. Solvation and Conformation of Methanol in Water.
` W. L. Jorgensen and J. D. Madura
` J. Am. Chem. Soc., 105, 1407 (1983).
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` 58. Monte Carlo Simulations of Liquid Tetrahydrofuran Including Pseudorotation.
` J. Chandrasekhar and W. L. Jorgensen
` J. Chem. Phys., 77, 5073 (1982).
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` 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).
`
`
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` 60. Convergence of Monte Carlo Simulations of Liquid Water in the NPT Ensemble.
` W. L. Jorgensen
` Chem. Phys. Letts., 92, 405 (1982).
`
`
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` 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).
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` 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).
`
`
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` 69. Theoretical Studies of Medium Effects on Conformational Equilibria. (Feature Article)
` W. L. Jorgensen
` J. Phys. Chem., 87, 5304 (1983).
`
`
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` 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).
`
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` 73. General Treatment of Periselectivity.
` J. S. Burnier and W. L. Jorgensen
` J. Org. Chem., 49, 3001 (1984).
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` 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).
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` 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).
`
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` 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).
`
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` 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).
`
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` 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).
`
`
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` 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).
`
`
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` 82. Computer-Assisted Mechanistic Evaluation of Organic Reactions,10. Stereochemistry.
` C. E. Peishoff and W. L. Jorgensen
`J. Org. Chem., 50, 3174 (1985).
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` 83. Energy Profile for a Non-Concerted SN2 Reaction in Solution.
` J. Chandrasekhar and W. L. Jorgensen
` J. Am. Chem. Soc., 107, 2974 (1985).
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` 84. Monte Carlo Simulations of Alkanes in Water: Hydration Numbers and the Hydrophobic
`Effect.
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` W. L. Jorgensen, J. Gao, and C. Ravimohan
`
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`J. Phys. Chem., 89, 3470 (1985).
`
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` 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).
`
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` 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).
`
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` 89. Optimized Intermolecular Potential Functions for Liquid Alcohols.
` W. L. Jorgensen
` J. Phys. Chem., 90, 1276 (1986).
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` 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).
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` 92. Computer-Assisted Mechanistic Evaluation of Organic Reactions, l2. 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.
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`J. Gao, D. S. Garner, and W. L. Jorgensen
`J. Am. Chem. Soc., 108, 4784 (1986).
`
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` 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).
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` 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, 6857-6858 (1987).
`
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` 104. Use of Statistical Perturbation Theory for Computing Solvent Effects on Molecular
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`Conformation. Butane in Water.
`W. L. Jorgensen and J. K. Buckner
`J. Phys. Chem., 91, 6083 (1987).
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` 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, 1657-1666 (1988).
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` 107. Monte Carlo Simulations of Liquid Acetonitrile with a Three-Site Model.
`W. L. Jorgensen and J. M. Briggs
`Molec. Phys., 63, 547 (1988).
`
`
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` 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).
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` 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).
`
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` 113. Efficient Computation of Absolute Free Energies of Binding by Computer Simulations.
`Application to the Methane Dimer in Water.
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`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, 4190-4197 (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.
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`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, 191-196 (1989).
`
`
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` 124. Free Energy Calculations, A Breakthrough for Modeling Organic Chemistry in Solution.
`W. L. Jorgensen
`Acc. Chem. Res., 22, 184-189 (l989).
`
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` 125. Interactions Between Amides in Solution and the Thermodynamics of Weak Binding.
`W. L. Jorgensen
` J. Am. Chem. Soc., 111, 3770 (1989).
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` 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,