William Jorgensen
Academic
Totals
Coverage
Positions
Top venues 78 venues
The 8 holding the most of these works; 70 more hold at least one.
Publications per year
Works this academic published in each year, by the year each work appeared; an undated work is in no year, and a work two colleagues wrote counts for each of them. The kind, works and year filters decide which works are here at all.
Citations per year
Citations received in each year, from this academic’s verified Scholar profile, which counts every citation to everything they ever wrote: no publication filter reaches this line - not the kinds, not the works switch, not the year window on publication - and no journal weight either. It is a profile total, so it does not match the works listed below.
Publications 453 works
Every work these filters select, most cited first and the works with no count at the end: a work nobody has a figure for is unknown, never a zero to be ranked among the works that have one, and it prints an em dash. Each figure is that work’s own citations - Scholar’s count where there is one, else OpenAlex’s - and is not weighted.
| Year | Title | Venue | Kind | Citations |
|---|---|---|---|---|
| 1983 | Comparison of Simple Potential Functions for Simulating Liquid Water. | The Journal of Chemical Physics | article | 48,999 |
| 1996 | Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids | Journal of the American Chemical Society | article | 18,714 |
| 1988 | The OPLS Force Field for Proteins. Energy Minimizations for Crystals of Cyclic Peptides and Crambin. | Journal of the American Chemical Society | article | 6,648 |
| 2001 | Evaluation and Reparameterization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides. | The Journal of Physical Chemistry B | article | 4,886 |
| 2016 | OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins | Journal of Chemical Theory and Computation | article | 3,609 |
| 2000 | A five-site model for liquid water and the reproduction of the density anomaly by rigid, non-polarizable models | The Journal of Chemical Physics | article | 3,006 |
| 1984 | Optimized Intermolecular Potential Functions for Liquid Hydrocarbons. | Journal of the American Chemical Society | article | 2,941 |
| 2004 | The Many Roles of Computation in Drug Discovery. | Science | article | 2,211 |
| 2008 | Performance of the B3LYP Density Functional Method for a Large Set of Organic Molecules. | Journal of Chemical Theory and Computation | article | 2,060 |
| 2017 | LigParGen web server: An automatic OPLS-AA parameter generator for organic molecules. | Nucleic Acids Research | article | 2,056 |
| 2005 | Potential energy functions for atomic-level simulations of water, and organic and biomolecular systems. | Proceedings of the National Academy of Sciences | article | 1,966 |
| 2015 | Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force… | Journal of the American Chemical Society | article | 1,539 |
| 1986 | Optimized Intermolecular Potential Functions for Liquid Alcohols. | The Journal of Physical Chemistry | article | 1,518 |
| 1981 | Transferable Intermolecular Potential Functions for Water, Alcohols, and Ethers. Application to Liquid Water. | Journal of the American Chemical Society | article | 1,503 |
| 1990 | Aromatic-Aromatic Interactions: Free Energy Profiles for the Benzene Dimer in Water, Chloroform, and Liquid Benzene. | Journal of the American Chemical Society | article | 1,499 |
| 1985 | Temperature and Size Dependence for Monte Carlo Simulations of TIP4P Water. | Molecular Physics | article | 1,132 |
| 2002 | Prediction of Drug Solubility from Structure. | Advanced Drug Delivery Reviews | article | 1,128 |
| 2015 | Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field | Journal of Chemical Theory and Computation | article | 1,034 |
| 1973 | The Organic Chemist's Book of Orbitals | — | book | 1,034 |
| 2017 | Localized Bond Charge Corrected CM1A Charges for Condensed-Phase Simulations. | The Journal of Physical Chemistry B | article | 1,010 |
| 1985 | Monte Carlo Simulation of Differences in Free Energies of Hydration. | The Journal of Chemical Physics | article | 978 |
| 1997 | The OPLS All-Atom Force Field for Carbohydrates | Journal of Computational Chemistry | article | 954 |
| 2009 | Efficient Drug Lead Discovery and Optimization. | Accounts of Chemical Research | article | 880 |
| 1989 | Free energy calculations: a breakthrough for modeling organic chemistry in solution | Accounts of Chemical Research | article | 871 |
| 1991 | OPLS Potential Functions for Nucleotide Bases. Relative Association Constants of Hydrogen-Bonded Base Pairs in Chloroform. | Journal of the American Chemical Society | article | 835 |
| 2002 | Energy component analysis for dilute aqueous solutions of lithium (1+), sodium (1+), fluoride (1-), and chloride (1-) ions | Journal of the American Chemical Society | article | 814 |
| 1999 | OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem | Journal of the American Chemical Society | article | 810 |
| 1990 | The Importance of Secondary Interactions in Triply Hydrogen-Bonded Complexes: Guanine-Cytosine vs. Uracil-Diaminopyridine. | Journal of the American Chemical Society | article | 783 |
| 2012 | Targeting the von Hippel-Landau E3 Ubiquitin Ligase using Small Molecules to Disrupt the VHL/HIF-1α Interaction. | Journal of the American Chemical Society | article | 742 |
| 1982 | Revised TIPS for Simulations of Liquid Water and Aqueous Solutions. | The Journal of Chemical Physics | article | 678 |
| 2001 | Gas-Phase and Liquid-State Properties of Esters, Nitriles, and Nitro Compounds with the OPLS-AA Force Field | Journal of Computational Chemistry | article | 628 |
| 1990 | Relative Partition Coefficients for Organic Solutes from Fluid Simulations. | The Journal of Physical Chemistry | article | 621 |
| 2000 | Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water | Journal of the American Chemical Society | article | 616 |
| 2001 | Perfluoroalkanes: Conformational Analysis and Liquid-State Properties from Ab Initio and Monte Carlo Calculations. | The Journal of Physical Chemistry A | article | 615 |
| 1998 | Temperature Dependence of TIP3P, SPC, and TIP4P Water from NPT Monte Carlo Simulations: Seeking a Temperature of Maximum Density | Journal of Computational Chemistry | article | 573 |
| 2006 | Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions. | Journal of Chemical Theory and Computation | article | 551 |
| 1983 | Quantum and statistical mechanical studies of liquids. 25. Solvation and conformation of methanol in water | Journal of the American Chemical Society | article | 548 |
| 2005 | Molecular Modeling of Organic and Biomolecular Systems Using BOSS and MCPRO. | Journal of Computational Chemistry | article | 535 |
| 1985 | Theoretical Examination of the SN2 Reaction Involving Chloride Ion and Methyl Chloride in the Gas Phase and Aqueous Solution. | Journal of the American Chemical Society | article | 522 |
| 1998 | Ab Initio Calculations on Hydrogen-Bonded Complexes of Small Organic Molecules with Water | The Journal of Physical Chemistry A | article | 507 |
| 2000 | Prediction of Drug Solubility from Monte Carlo Simulations | Bioorganic & Medicinal Chemistry Letters | article | 496 |
| 1985 | Optimized Intermolecular Potential Functions for Amides and Peptides. Structure and Properties of Liquid Amides. | Journal of the American Chemical Society | article | 479 |
| 2012 | Methyl Effects on Protein-Ligand Binding. | Journal of Medicinal Chemistry | article | 460 |
| 2001 | Diffusion constant of the TIP5P model of liquid water | The Journal of Chemical Physics | article | 458 |
| 1994 | Free Energies of Hydration and Pure Liquid Properties of Hydrocarbons from the OPLS All-Atom Model | The Journal of Physical Chemistry | article | 431 |
| 2012 | Small Molecule Inhibitors of the Interaction between the E3 Ligase VHL and HIF1α. | Angewandte Chemie International Edition | article | 420 |
| 2008 | Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria. | Journal of Chemical Theory and Computation | article | 418 |
| 1986 | Monte Carlo Simulations of the Hydration of Ammonium and Carboxylate Ions. | The Journal of Physical Chemistry | article | 415 |
| 1998 | Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyrrole, Furan, Diazoles, and Oxazoles | The Journal of Physical Chemistry B | article | 413 |
| 2002 | PDDG/PM3 and PDDG/MNDO: Improved Semiempirical Methods. | Journal of Computational Chemistry | article | 409 |
| 1988 | Efficient Computation of Absolute Free Energies of Binding by Computer Simulations. Application to the Methane Dimer in Water. | The Journal of Chemical Physics | article | 397 |
| 1985 | Magnitude and Origin of the ß-Silicon Effect on Carbenium Ions. | Journal of the American Chemical Society | article | 392 |
| 1996 | Performance of the AMBER94, MMFF94, and OPLS-AA Force Fields for Modeling Organic Liquids | The Journal of Physical Chemistry | article | 374 |
| 1991 | Rusting of the Lock and Key Model of Protein-Ligand Binding. | Science | article | 369 |
| 2000 | Developing a Dynamic Pharmacaphore Model for HIV-1 Integrase | Journal of Medicinal Chemistry | article | 359 |
| 1979 | An Intermolecular Potential Function for the Methanol Dimer from Ab Initio Calculations. | ChemInform | article | 356 |
| 1984 | SN2 Reaction Profiles in the Gas Phase and Aqueous Solution. | Journal of the American Chemical Society | article | 336 |
| 1998 | Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyridine and Diazenes | Journal of Molecular Structure THEOCHEM | article | 332 |
| 1985 | Additions and Corrections - Optimized Intermolecular Potential Functions for Amides and Peptides. Hydration of Amides. | Journal of the American Chemical Society | article | 324 |
| 1995 | An Extended Linear Response Method for Determining Free Energies of Hydration | The Journal of Physical Chemistry | article | 316 |
| 1988 | Cis/Trans Energy Difference for the Peptide Bond in the Gas Phase and Aqueous Solution. | Journal of the American Chemical Society | article | 315 |
| 2006 | Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein-Ligand Binding. | Journal of Medicinal Chemistry | article | 311 |
| 2009 | Energetics of Displacing Water Molecules from Protein Binding Sites: Consequences for Ligand Optimization. | Journal of the American Chemical Society | article | 310 |
| 2010 | Advances in QM/MM Simulations for Organic and Enzymatic Reactions. | Accounts of Chemical Research | article | 307 |
| 2012 | Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents. | Journal of Chemical Theory and Computation | article | 304 |
| 2021 | Potent non-covalent inhibitors of the main protease of SARS-CoV-2 from molecular sculpting of the drug parampanel guided by free-energy perturbation calculatio… | ACS Central Science | article | 300 |
| 1983 | Theoretical Studies of Medium Effects on Conformational Equilibria. (Feature Article) | The Journal of Physical Chemistry | article | 297 |
| 1991 | Solvent Effects on a Diels-Alder Reaction from Computer Simulations. | Journal of the American Chemical Society | article | 292 |
| 1986 | Ab initio and Monte Carlo calculations for a nucleophilic addition reaction in the gas phase and in aqueous solution | Journal of the American Chemical Society | article | 285 |
| 1988 | Monte Carlo Simulations of Liquid Acetonitrile with a Three-Site Model. | Molecular Physics | article | 283 |
| 1996 | Monte Carlo vs. Molecular Dynamics for Conformational Sampling | The Journal of Physical Chemistry | article | 277 |
| 1990 | Structure and Basicity of Silyl Ethers: A Crystallographic and Ab Initio Inquiry into the Mode of Silicon-Oxygen Interactions. | Journal of the American Chemical Society | article | 274 |
| 2005 | Discovery of a Potent, Selective, and Efficacious Class of Reversible α-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Effective as Analgesics. | Journal of Medicinal Chemistry | article | 272 |
| 1991 | Molecular Dynamics Simulations of the Unfolding of an -Helical Analog of Ribonuclease-A S-Peptide in Water. | Biochemistry | article | 268 |
| 2014 | The Many Faces of Halogen Bonding: A Review of Theoretical Models and Methods | Wiley Interdisciplinary Reviews Computational Molecular Sci… | article | 262 |
| 1992 | Effects of Hydration on the Claisen Rearrangement of Allyl Vinyl Ether from Computer Simulations. | Journal of the American Chemical Society | article | 258 |
| 2004 | Free Energies of Hydration from a Generalized Born Model and an All-Atom Force Field. | The Journal of Physical Chemistry B | article | 255 |
| 1989 | Free Energy of TIP4P Water and the Free Energies of Hydration of CH4 and Cl- from Statistical Perturbation Theory. | Chemical Physics | article | 252 |
| 2009 | Prediction of the Water Content in Protein Binding Sites. | The Journal of Physical Chemistry B | article | 248 |
| 2020 | Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2. | ACS Medicinal Chemistry Letters | article | 244 |
| 1985 | Monte Carlo Simulations of Alkanes in Water: Hydration Numbers and the Hydrophobic Effect. | The Journal of Physical Chemistry | article | 244 |
| 2010 | A Remote Arene Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules. | Journal of the American Chemical Society | article | 242 |
| 1997 | Molecular Dynamics of the Unfolding of Barnase in Water and 8M Aqueous Urea | Biochemistry | article | 229 |
| 1993 | Monte Carlo Simulations of Pure Liquid Substituted Benzenes with OPLS Potential Functions. | Journal of Computational Chemistry | article | 228 |
| 1993 | Ab Initio Study of Diels-Alder Reactions of Cyclopentadiene with Ethylene, Isoprene, Cyclopentadiene, Acrylonitrile, and Methyl Vinyl Ketone. | Journal of the American Chemical Society | article | 226 |
| 2005 | Elucidation of Fatty Acid Amide Hydrolase Inhibition by Potent α-Ketoheterocycle Derivatives from Monte Carlo Simulations | Journal of the American Chemical Society | article | 225 |
| 2004 | Steric Retardation of SN2 Reactions in the Gas Phase and Solution. | Journal of the American Chemical Society | article | 223 |
| 1997 | Binding Affinities for Sulfonamide Inhibitors with HumanThrombin using Monte Carlo Simulations with a Linear Response Method | Journal of Medicinal Chemistry | article | 221 |
| 1993 | Monte Carlo Simulations of the Hydration of Substituted Benzenes with OPLS Potential Functions. | Journal of Computational Chemistry | article | 219 |
| 2002 | QM/MM Simulations of Cycloaddition Reactions in Water: Contribution of Enhanced Hydrogen Bonding at the Transition State to the Solvent Effects. | The Journal of Physical Chemistry B | article | 213 |
| 1981 | Transferable Intermolecular Potential Functions. Application to Liquid Methanol Including Internal Rotation. | Journal of the American Chemical Society | article | 208 |
| 1985 | Energy Profile for a Non-Concerted SN2 Reaction in Solution. | Journal of the American Chemical Society | article | 203 |
| 1994 | Enhanced Hydrogen Bonding of Water to Diels-Alder Transition States - Ab Initio Evidence. | The Journal of Organic Chemistry | article | 202 |
| 1997 | Computational Approaches to Molecular Recognition | Current Opinion in Chemical Biology | article | 201 |
| 1993 | Accuracy of Free Energies of Hydration for Organic Molecules from 6-31G* Derived Partial Charges. | Journal of Computational Chemistry | article | 201 |
| 1991 | Monte Carlo Simulations of Liquid Acetic Acid and Methyl Acetate with the OPLS Potential Functions. | The Journal of Physical Chemistry | article | 200 |
| 2001 | Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions. | The Journal of Chemical Physics | article | 197 |
| 1980 | Quantum and statistical mechanical studies of liquids. 7. Structure and properties of liquid methanol | Journal of the American Chemical Society | article | 197 |
| 1990 | Monte Carlo Simulations of Liquid Alkyl Ethers with the OPLS Potential Functions. | Journal of Computational Chemistry | article | 196 |
| 1993 | Do Denaturants Interact with Aromatic Hydrocarbons in Water? | Journal of the American Chemical Society | article | 194 |
| 1980 | Computer Assisted Mechanistic Evaluation of Organic Reactions, l. Overview. | The Journal of Organic Chemistry | article | 194 |
| 1986 | Intermolecular potential functions and Monte Carlo simulations for liquid sulfur compounds | The Journal of Physical Chemistry | article | 193 |
| 1989 | A Priori pKa Calculations and the Hydration of Organic Anions. | Journal of the American Chemical Society | article | 187 |
| 2016 | Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning | Journal of Chemical Theory and Computation | article | 182 |
| 1982 | Monte Carlo Simulation of n-Butane in Water. Conformational Evidence for the Hydrophobic Effect. | The Journal of Chemical Physics | article | 180 |
| 2009 | Chemical Control Over Immune Recognition: A Class of Antibody-Recruiting Small Molecules (ARMs) that Target Prostate Cancer. | Journal of the American Chemical Society | article | 179 |
| 1990 | CAMEO: A Program for the Logical Prediction of the Products of Organic Reactions. | Pure and Applied Chemistry | article | 178 |
| 2004 | Accuracy of Free Energies of Hydration from CM1 and CM3 Atomic Charges. | Journal of Computational Chemistry | article | 169 |
| 2000 | Analysis of Binding Affinities for Celecoxib Analogs with COX-1 and COX-2 from Docking and Monte Carlo Simulations and Insight into COX-2/COX-1 Selectivity | Journal of the American Chemical Society | article | 169 |
| 1989 | Ab Initio Investigation of the ß-Silicon Effect on Alkyl and Cyclopropyl Carbenium Ions and Radicals. | Journal of the American Chemical Society | article | 169 |
| 1987 | Network Topology in Simulated Water. | The Journal of Physical Chemistry | article | 169 |
| 2006 | Comparison of SCC-DFTB and NDDO-Based Semiempirical Molecular Orbital Methods for Organic Molecules. | The Journal of Physical Chemistry A | article | 168 |
| 2001 | New Linear Interaction Method for Binding Affinity Calculations Using a Continuum Solvent Model. | The Journal of Physical Chemistry B | article | 167 |
| 1986 | Ab Initio Study of the Structures and Binding Energies of Anion-Water Complexes. | Journal of the American Chemical Society | article | 165 |
| 1993 | Molecular Dynamics Simulations of the Unfolding of Apomyoglobin in Water. | Biochemistry | article | 164 |
| 1987 | Hydration and energetics for tert-butyl chloride ion pairs in aqueous solution | Journal of the American Chemical Society | article | 164 |
| 1987 | A Priori Calculations of pKa's for Organic Compounds in Water. The pKa of Ethane. | Journal of the American Chemical Society | article | 163 |
| 2006 | Computer-Aided Design of Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase. | Bioorganic & Medicinal Chemistry Letters | article | 162 |
| 2005 | Macrophomate Synthase: QM/MM Simulations Address the Diels-Alder versus Michael-Aldol Reaction Mechanism. | Journal of the American Chemical Society | article | 162 |
| 2009 | Discovery of Human Macrophage Migration Inhibitory Factor (MIF)-CD74 Antagonists via Virtual Screening. | Journal of Medicinal Chemistry | article | 161 |
| 1989 | Substituent Effects and Transition Structures for Diels-Alder Reactions of Butadiene and Cyclopentadiene with Cyanoalkenes. | Journal of the American Chemical Society | article | 160 |
| 1992 | Solvent Effects on the Barrier to Isomerization for a Tertiary Amide from Ab Initio and Monte Carlo Calculations. | Journal of the American Chemical Society | article | 156 |
| 2007 | Why Urea Eliminates Ammonia Rather Than Hydrolyzes in Aqueous Solution. | The Journal of Physical Chemistry B | article | 155 |
| 1997 | Computational Investigations of Carbenium Ion Reactions Relevant to Sterol Biosynthesis | Journal of the American Chemical Society | article | 151 |
| 1989 | Energetics and Hydration of the Constituent Ion Pairs of Tetramethylammonium Chloride. | Journal of the American Chemical Society | article | 151 |
| 2011 | Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents. | Journal of Medicinal Chemistry | article | 150 |
| 2007 | Special issue on polarization | Journal of Chemical Theory and Computation | article | 146 |
| 1983 | The Origin and Consequences of Alkene Pyramidalization in Ground and Triplet Excited States. | Journal of the American Chemical Society | article | 146 |
| 1998 | A QM/MM Method Based on CM1A Charges: Applications to Solvent Effects on Organic Equilibria and Reactions | The Journal of Physical Chemistry B | article | 143 |
| 2013 | Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields. | Journal of Chemical Information and Modeling | article | 141 |
| 2005 | Relationship between side chain structure and 14-helix stability of β3-peptides in water. | Journal of the American Chemical Society | article | 140 |
| 1993 | Urea: Potential Functions, log P, and Free Energy of Hydration. | Israel Journal of Chemistry | article | 140 |
| 1982 | The Nature of Dilute Solutions of Sodium Ion in Water, Methanol, and THF. | The Journal of Chemical Physics | article | 139 |
| 1997 | Monte Carlo Simulations for Proteins: Binding Affinities for Trypsin-Benzamidine Complexes via Free Energy Perturbations | The Journal of Physical Chemistry B | article | 137 |
| 2001 | Estimation of Binding Affinities for HEPT and Nevirapine Analogs with HIV-1 Reverse Transcriptase via Monte Carlo Simulations | Journal of Medicinal Chemistry | article | 134 |
| 1990 | Molecular Dynamics of Proteins with the OPLS Potential Functions. Simulation of the Third Domain of Silver Pheasant Ovomucoid in Water | Journal of the American Chemical Society | article | 133 |
| 1984 | An Improved Intermolecular Potential Function for Simulations of Liquid Hydrogen Fluoride. | Molecular Physics | article | 132 |
| 1980 | The Structure and Properties of Liquid Ammonia. | Journal of the American Chemical Society | article | 130 |
| 1993 | Molecular Dynamics and Monte Carlo Simulations Favor the -Helical Form for Alanine-based Peptides in Water. | Journal of the American Chemical Society | article | 127 |
| 2006 | Conformation of Alkanes in the Gas Phase and Pure Liquids. | The Journal of Physical Chemistry B | article | 126 |
| 2019 | Development and Testing of the OPLS-AA/M Force Field for RNA. | Journal of Chemical Theory and Computation | article | 124 |
| — | JD Madura, RW Inpey | — | article | 124 |
| 1994 | Investigation of Solvent Effects on Pericyclic Reactions by Computer Simulations | Journal of the Chemical Society Faraday Transactions | article | 122 |
| 1982 | Ab Initio Study of Acid-Base Interactions. Proton, Lithium and Sodium Affinities of First and Second Row Bases. | The Journal of Physical Chemistry | article | 121 |
| 1998 | Prediction of Binding Affinities for TIBO Inhibitors of HIV-1 Reverse Transcriptase Using Monte Carlo Simulations in a Linear Response Method | Journal of Medicinal Chemistry | article | 120 |
| 1989 | Interactions Between Amides in Solution and the Thermodynamics of Weak Binding. | Journal of the American Chemical Society | article | 120 |
| 2004 | Solvent Effects and Mechanism for a Nucleophilic Aromatic Substitution from QM/MM Simulations. | Organic Letters | article | 119 |
| 2008 | Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination. | Journal of the American Chemical Society | article | 118 |
| 1981 | Structures and Properties of Organic Liquids: n-Butane and 1,2-Dichloroethane and Their Conformational Equilibria. | Journal of the American Chemical Society | article | 118 |
| 1997 | Free Energies of Solvation in Chloroform and Water from a Linear Response Approach | Journal of Physical Organic Chemistry | article | 117 |
| 1999 | Host-Guest Chemistry of Rotaxanes and Catenanes: Application of a Polarizable All- Atom Force Field to Cyclobis(paraquat-p-phenylene) Complexes with Disubstitu… | Journal of the Chemical Society Perkin Transactions 2 | article | 116 |
| 1983 | Impey RW and Klein ML | The Journal of Chemical Physics | article | 115 |
| 2006 | FEP-Guided Selection of Bicyclic Heterocycles in Lead Optimization for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase | Journal of the American Chemical Society | article | 113 |
| 2004 | Extension of the PDDG/PM3 and PDDG/MNDO Semiempirical Molecular Orbital Methods to the Halogens. | Journal of Computational Chemistry | article | 113 |
| 1993 | Limited Effects of Polarization for Cl-(H2O)n and Na+(H2O)n Clusters. | The Journal of Chemical Physics | article | 113 |
| 2003 | Monte Carlo backbone sampling for polypeptides with variable bond angles and dihedral angles using concerted rotations and a Gaussian bias. | The Journal of Chemical Physics | article | 112 |
| 2013 | Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group | Journal of the American Chemical Society | article | 111 |
| 2008 | Optimization of Azoles as Anti-HIV Agents Guided by Free-Energy Calculations. | Journal of the American Chemical Society | article | 111 |
| 1991 | Computational Insights on Intermolecular Interactions and Binding in Solution. | — | article | 111 |
| 1987 | Use of Statistical Perturbation Theory for Computing Solvent Effects on Molecular Conformation. Butane in Water. | The Journal of Physical Chemistry | article | 111 |
| 2014 | Wiley Interdiscip | — | article | 109 |
| 2002 | Prediction of Activity for Non-nucleoside Inhibitors with HIV Reverse Transcriptase Based on Monte Carlo Simulations. | Journal of Medicinal Chemistry | article | 109 |
| 2007 | Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion. | Journal of Chemical Theory and Computation | article | 108 |
| 2006 | Cope Elimination: Elucidation of Solvent Effects from QM/MM Simulations. | Journal of the American Chemical Society | article | 108 |
| 1997 | Elucidation of Transition Structures and Solvent Effects for Epoxidations by Dimethyldioxirane | Journal of the American Chemical Society | article | 108 |
| 1987 | Ab initio study of the SN2 reactions of hydroxide and hydroperoxide with chloromethane | Journal of the American Chemical Society | article | 108 |
| 2007 | Understanding Rate Accelerations for Diels-Alder Reactions in Solution using Enhanced QM/MM Methodology. | Journal of Chemical Theory and Computation | article | 106 |
| 2007 | Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring. | Journal of Chemical Information and Modeling | article | 104 |
| 1991 | Chemical Chameleons: Hydrogen Bonding with Imides and Lactams in Chloroform. | Journal of the American Chemical Society | article | 104 |
| 2005 | Extension of the PDDG/PM3 semiempirical molecular orbital method to sulfur, silicon, and phosphorus. | Journal of Chemical Theory and Computation | article | 101 |
| 2003 | Validation of a Model for the Complex of HIV-1 Reverse Transcriptase with the Novel Non-nucleoside Inhibitor TMC125. | Journal of the American Chemical Society | article | 101 |
| 2015 | Design, Synthesis, and Protein Crystallography of Biaryltriazoles as Potent Tautomerase Inhibitors of Macrophage Migration Inhibitory Factor | Journal of the American Chemical Society | article | 100 |
| 2010 | Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors. | Journal of Chemical Theory and Computation | article | 99 |
| 1995 | An Empirical Boundary Potential for Water Droplet Simulations | Journal of Computational Chemistry | article | 99 |
| 1988 | Theoretical Examination of Hexanol-Water Interfaces. | The Journal of Physical Chemistry | article | 99 |
| 1981 | Simulation of Liquid Ethanol Including Internal Rotation. | Journal of the American Chemical Society | article | 99 |
| 2010 | Mif modulators | — | article | 98 |
| 2007 | Elucidation of Rate Variations for a Diels-Alder Reaction in Ionic Liquids from QM/MM Simulations. | Journal of Chemical Theory and Computation | article | 98 |
| 1999 | Estimation of the Binding Affinities of FKBP12 Inhibitors Using a Linear Response Method | Bioorganic & Medicinal Chemistry | article | 98 |
| 1995 | A Comprehensive Study of the Rotational Profiles of Some Organic Systems by Ab Initio MO Theory, Forming a Basis for Peptide Torsional Parameters | Journal of Computational Chemistry | article | 98 |
| 1982 | Convergence of Monte Carlo Simulations of Liquid Water in the NPT Ensemble. | Chemical Physics Letters | article | 98 |
| 2013 | Limiting Cardiac Ischemic Injury by Pharmacological Augmentation of Macrophage Migration Inhibitory Factor–AMP-Activated Protein Kinase Signal Transduction | Circulation | article | 97 |
| 2004 | Polypeptide Folding using Monte Carlo Sampling, Concerted Rotation, and Continuum Solvation. | Journal of the American Chemical Society | article | 95 |
| 1981 | Pressure Dependence of the Structure and Properties of Liquid n-Butane. | Journal of the American Chemical Society | article | 95 |
| 2003 | Contributions of Conformational Compression and Preferential Transition State Stabilization to the Rate Enhancement by Chorismate Mutase. | Journal of the American Chemical Society | article | 94 |
| 2006 | Elucidation of Hydrolysis Mechanisms for Fatty Acid Amide Hydrolase and Its Lys142Ala Variant. | Journal of the American Chemical Society | article | 92 |
| 1995 | Dielectric Constants of Formamide and Dimethylformamide via Computer Simulations | The Journal of Physical Chemistry | article | 92 |
| 2025 | The need to implement FAIR principles in biomolecular simulations | Nature Methods | article | 91 |
| 2011 | Efficient Discovery of Potent Anti-HIV Agents Especially Targeting the Tyr181Cys Variant of HIV Reverse Transcriptase. | Journal of the American Chemical Society | article | 91 |
| 2015 | Molecular Dynamics and Monte Carlo Simulations for Protein-Ligand Binding and Inhibitor Design | Biochimica et Biophysica Acta (BBA) - General Subjects | article | 90 |
| 2015 | Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling | Journal of Chemical Theory and Computation | article | 90 |
| 2015 | Illustrating Concepts in Physical Organic Chemistry with 3D Printed Orbitals | Journal of Chemical Education | article | 89 |
| 2014 | Evaluation of CM5 Charges for Condensed-Phase Modeling | Journal of Chemical Theory and Computation | article | 89 |
| 2010 | Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF). | Bioorganic & Medicinal Chemistry Letters | article | 88 |
| 1995 | The Importance of Polarization for Dipolar Solutes in Low-Dielectric Media: 1,2- Dichloroethane and Water in Cyclohexane | Journal of the American Chemical Society | article | 77 |
| 2009 | Steric and Solvation Effects in Ionic SN2 Reactions. | Journal of the American Chemical Society | article | 76 |
| 2013 | Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field. | The Journal of Physical Chemistry Letters | article | 69 |
| 2009 | In silico improvement of β3-peptide inhibitors of p53•hDM2 and p53•hDMX. | Journal of the American Chemical Society | article | 68 |
| 2012 | Role of macrophage migration inhibitory factor in the regulatory T-cell response of tumor-bearing mice. | The Journal of Immunology | article | 66 |
| 2007 | From Docking False-Positive to Active Anti-HIV Agent. | Journal of Medicinal Chemistry | article | 66 |
| 1990 | Computer-Assisted Mechanistic Evaluation of Organic Reactions, 17. Free Radical Chain Reactions. | The Journal of Organic Chemistry | article | 66 |
| 1978 | Monte Carlo Simulations of Liquid Hydrogen Fluoride. | Journal of the American Chemical Society | article | 66 |
| 2010 | QM/MM Modeling Finds Diels-Alder Reactions are Accelerated Less On Water than In Water. | Journal of the American Chemical Society | article | 65 |
| 2010 | Discovery of Novel FGFR1 Kinase Inhibitors by Structure-Based Virtual Screening. | Journal of Medicinal Chemistry | article | 64 |
| 2021 | Structural insights into a novel perampanel-derived pharmacophore targeting the SARS- CoV-2 main protease. | Structure | article | 63 |
| 1998 | Monte Carlo Investigations of Selective Anion Complexation by a Bis(phenylurea)-p- tert-Butylcalix(4]arene | Journal of the American Chemical Society | article | 63 |
| 2016 | Computer-Aided Discovery of Anti-HIV Agents | Bioorganic & Medicinal Chemistry | article | 62 |
| 2009 | Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria. | ACS Chemical Biology | article | 62 |
| 1979 | Deriving Intermolecular Potential Functions for the Water Dimer from Ab Initio Calculations. | Journal of the American Chemical Society | article | 62 |
| 2010 | Exploring Solvent Effects on the Menshutkin Reaction using a Polarizable Force Field. | The Journal of Physical Chemistry B | article | 61 |
| 1993 | Comparison of 6-31G* Based MST/SCRF and FEP Evaluations of the Free Energies of Hydration for Small Neutral Molecules. | Journal of Computational Chemistry | article | 61 |
| 1989 | Variational Transition State for the Reaction of Cl2C: with Ethylene and the Thermodynamics of Carbene Additions. | Journal of the American Chemical Society | article | 61 |
| 2012 | Challenges for Academic Drug Discovery. | Angewandte Chemie International Edition | article | 60 |
| 1982 | Quantum and statistical mechanical studies of liquids. 20. Pressure dependence of hydrogen bonding in liquid methanol | Journal of the American Chemical Society | article | 60 |
| 1998 | Conformational Complexity of Succinic Acid and Its Monoanion in the Gas Phase and in Solution: Ab Initio Calculations and Monte Carlo Simulations | Journal of the American Chemical Society | article | 59 |
| 2021 | Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency. | ACS Medicinal Chemistry Letters | article | 58 |
| 1987 | Ab Initio Study of the Displacement Reactions of Chloride Ion with Formyl and Acetyl Chloride. | Journal of the American Chemical Society | article | 58 |
| 2005 | Influence of Inter- and Intramolecular Hydrogen Bonding on Kemp Decarboxylations from QM/MM Simulations. | Journal of the American Chemical Society | article | 57 |
| 2000 | Validation of a Model for the Complex of HIV-1 Reverse Transcriptase with Sustiva through Computation of Resistance Profiles | Journal of the American Chemical Society | article | 56 |
| 1996 | Monte Carlo Investigations of Solvent Effects on the Chorismate to Prephenate Rearrangement | Journal of the American Chemical Society | article | 56 |
| 1994 | Solvent Effects on the Ring Opening of Cyclopropanones to Oxyallyls - A Combined Ab Initio and Monte Carlo Study | Journal of the American Chemical Society | article | 56 |
| 2004 | Monte Carlo Backbone Sampling for Nucleic Acids using Concerted Rotations including Variable Bond Angles. | The Journal of Physical Chemistry B | article | 55 |
| 1981 | Structures and Properties of Organic Liquids: n-Alkyl Ethers and Their Conformational Equilibria. | Journal of the American Chemical Society | article | 55 |
| 1978 | An Intermolecular Potential Function for the HF Dimer from Ab Initio 6-3lG Computations. | Journal of the American Chemical Society | article | 55 |
| 2012 | Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design. | Journal of the American Chemical Society | article | 54 |
| 2006 | Optimization of Pyrimidinyl- and Triazinyl-amines as Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase. | Bioorganic & Medicinal Chemistry Letters | article | 54 |
| 1982 | Quantum and statistical mechanical studies of liquids. 21. The nature of dilute solutions of sodium and methoxide ions in methanol | Journal of the American Chemical Society | article | 54 |
| 1992 | Computer-Assisted Mechanistic Analysis of Organic Reactions. 20. Ene and Retro-ene Chemistry. | The Journal of Organic Chemistry | article | 53 |
| 1982 | Monte Carlo Simulations of Liquid Tetrahydrofuran Including Pseudorotation. | The Journal of Chemical Physics | article | 53 |
| 1980 | Monte Carlo Results for Hydrogen Bond Distributions in Liquid Water. | Chemical Physics Letters | article | 53 |
| 2010 | Pulled from a protein’s embrace. | Nature | article | 52 |
| 2003 | Investigation of Solvent Effects for the Claisen Rearrangement of Chorismate to Prephenate: Mechanistic Interpretation via Near Attack Conformations. | Journal of the American Chemical Society | article | 52 |
| 1995 | The Energy Difference Between the Classical and the Nonclassical 2-Norbornyl Cation in Solution. A Combined Ab Initio - Monte Carlo Study | Journal of the American Chemical Society | article | 52 |
| 1990 | Origin of the Strong Binding of Adenine to a Molecular Tweezer. | Journal of the American Chemical Society | article | 52 |
| 2018 | Advances and Insights for Small Molecule Inhibition of Macrophage Migration Inhibitory Factor. | Journal of Medicinal Chemistry | article | 51 |
| 2017 | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: from design to protein crystallography. | Proceedings of the National Academy of Sciences | article | 51 |
| 1994 | Monte Carlo Results for the Effect of Solvation on the Anomeric Equilibrium for 2- Methoxytetrahydropyran | Journal of the American Chemical Society | article | 51 |
| 2013 | Automated ligand- and structure-based protocol for in silico prediction of Human Serum Albumin binding. | Journal of Chemical Information and Modeling | article | 50 |
| 2010 | Receptor agonists of macrophage migration inhibitory factor. | Bioorganic & Medicinal Chemistry Letters | article | 50 |
| 2018 | Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding. | Journal of Chemical Theory and Computation | article | 49 |
| 2017 | Improved Description of Sulfur Anisotropy in OPLS Force Fields. Model Development and Parameterization. | The Journal of Physical Chemistry B | article | 49 |
| 2017 | Identification and Characterization of Small Molecules Binding to the JAK2 Pseudokinase Domain. | ACS Medicinal Chemistry Letters | article | 49 |
| 2015 | Structure-based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility that Target HIV Reverse Transcriptase Variants | Journal of Medicinal Chemistry | article | 49 |
| 2013 | Small Molecular Modulation of Macrophage Migration Inhibitory Factor (MIF) in the Hyperoxia-Induced Mouse Model of Bronchopulmonary Dysplasia. | Respiratory Research | article | 49 |
| 2015 | Endothelial CD74 mediates macrophage migration inhibitory factor protection in hyperoxic lung injury | The FASEB Journal | article | 48 |
| 2004 | General Model for Estimation of the Inhibition of Protein Kinases Using Monte Carlo Simulations. | Journal of Medicinal Chemistry | article | 47 |
| 2016 | A Fluorescence Polarization Assay for Binding to Macrophage Migration Inhibitory Factor and Crystal Structures for Two Potent Complexes | Journal of the American Chemical Society | article | 46 |
| 2011 | Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model. | Journal of Chemical Theory and Computation | article | 46 |
| 2008 | Optical Rotatory Dispersion of 2,3-Hexadiene and 2,3-Pentadiene. | The Journal of Physical Chemistry A | article | 46 |
| 2006 | Optimization of Diarylamines as Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase. | Bioorganic & Medicinal Chemistry Letters | article | 45 |
| 1995 | Free Energies of Hydration for Organic Molecules from Monte Carlo Simulations | Perspectives in Drug Discovery and Design | article | 45 |
| 1981 | Sampling Methods for Monte Carlo Simulations of n-Butane in Dilute Solution. | The Journal of Chemical Physics | article | 44 |
| 2017 | Systematic Study of Effects of Structural Modifications on the Aqueous Solubilities of Drug-like Molecules. | ACS Medicinal Chemistry Letters | article | 43 |
| 2014 | Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering | Journal of Chemical Theory and Computation | article | 43 |
| 2014 | Picomolar Inhibitors of HIV-1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers | ACS Medicinal Chemistry Letters | article | 43 |
| 1986 | Effect of hydration on the structure of an SN2 transition state | The Journal of Physical Chemistry | article | 43 |
| 1975 | Chemical Consequences of Orbital Interactions. II. Ethylene and Butadiene Bridged Polycyclic Hydrocarbons Contain Three- and Four-Membered Rings. | Journal of the American Chemical Society | article | 43 |
| 2013 | Polarized Protein-Specific Charges from AIM Electron Density Partitioning. | Journal of Chemical Theory and Computation | article | 42 |
| 2006 | NO-MNDO: Reintroduction of the Overlap Matrix into MNDO. | Journal of Chemical Theory and Computation | article | 42 |
| 1976 | Computer-Assisted Synthetic Analysis. Synthetic Strategies Based on Appendages and the Use of Reconnective Transforms. | Journal of the American Chemical Society | article | 42 |
| 2001 | Antiviral Drug Design: Computational Analyses of the Effects of the L100I Mutation for HIV-RT on the Binding of NNRTIs. | Bioorganic & Medicinal Chemistry Letters | article | 41 |
| 1993 | Mechanism for the Rotamase Activity of FK506 Binding Protein from Molecular Dynamics Simulations. | Biochemistry | article | 41 |
| 2013 | Extension into the entrance channel of HIV-1 reverse transcriptase—Crystallography and enhanced solubility | Bioorganic & Medicinal Chemistry Letters | article | 40 |
| 1995 | Elucidation of Transition States and Solvent Effects for the Mislow-Evans Rearrangement of Allylic Sulfoxides | Journal of the American Chemical Society | article | 40 |
| 2003 | Molecular Modeling Calculations of HIV-1 Reverse Transcriptase Nonnucleoside Inhibitors: Correlation of Binding Energy with Biological Activity for Novel 2-Ary… | Journal of Medicinal Chemistry | article | 39 |
| 1976 | The Cyclic Structure of Monomeric Dilithioacetylene. | Tetrahedron Letters | article | 39 |
| 2020 | Explicit Representation of Cation-π Interactions in Force Fields with 1/r4 Non-bonded Terms. | Journal of Chemical Theory and Computation | article | 38 |
| 2013 | Foundations of Biomolecular Modeling | Cell | article | 38 |
| 2009 | Discovery of Wild-type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein Structures. | Journal of Chemical Information and Modeling | article | 38 |
| 2006 | Medium Effects on the Decarboxylation of a Biotin Model in Pure and Mixed Solvents from QM/MM Simulations. | The Journal of Organic Chemistry | article | 38 |
| 2001 | Estimation of Binding Affinities for Selective Thrombin Inhibitors via Monte Carlo Simulations | Journal of Medicinal Chemistry | article | 38 |
| 1986 | Computer Simulation of Chemical and Biomolecular Systems. | PubMed | edited volume | 38 |
| 2018 | From In Silico Hit to Long-Acting Late-Stage Preclinical Candidate to Combat HIV Infection. | Proceedings of the National Academy of Sciences | article | 36 |
| 2014 | Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase | Bioorganic & Medicinal Chemistry Letters | article | 36 |
| 2004 | Structural and Energetic Analyses for the Effects of the K103N Mutation of HIV-1 Reverse Transcriptase on Efavirenz Analogs. | Journal of Medicinal Chemistry | article | 36 |
| 2000 | Monte Carlo Calculations on HIV-1 Reverse Transcriptase Complexed with the Nonnucleoside Inhibitor 8-Cl TIBO: Contribution of the L100I and Y181C Variants to P… | Protein Engineering Design and Selection | article | 36 |
| 1999 | Selective Anion Complexation by a Calix[4]pyrrole Investigated by Monte Carlo Simulations | The Journal of Organic Chemistry | article | 36 |
| 1997 | The Origin of Self-Assembling Ternary Complex Stabilities and Template Ratios in Carceplex Formation | Journal of the American Chemical Society | article | 36 |
| 1994 | Synthesis and Investigations of Enetetraynes. | Tetrahedron | article | 36 |
| 1986 | Computer Simulations of Organic Reactions in Solutiona | Annals of the New York Academy of Sciences | article | 36 |
| 2013 | Optimization of diarylazines as anti-HIV agents with dramatically enhanced solubility | Bioorganic & Medicinal Chemistry Letters | article | 35 |
| 2010 | Thorpe-Ingold Acceleration of Oxirane Formation is Mostly a Solvent Effect. | Journal of the American Chemical Society | article | 35 |
| 1995 | Generalized Alteration of Structure and Parameters (GASP); a New Method for Free Energy Perturbations in Systems Containing Flexible and/or Fixed Degrees of Fr… | Journal of Computational Chemistry | article | 35 |
| 1970 | Structural and Energetic Predictions for Simple Hydrocarbons from the NDDO and CNDO Semiempirical Molecular Orbital Methods. | Journal of the American Chemical Society | article | 35 |
| 2014 | Cooperative Effects and Optimal Halogen Bonding Motifs for Self-Assembling Systems | The Journal of Physical Chemistry A | article | 34 |
| 2011 | On the Mechanism and Rate of Spontaneous Decomposition of Amino Acids. | The Journal of Physical Chemistry B | article | 34 |
| 2010 | Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives. | Bioorganic & Medicinal Chemistry Letters | article | 34 |
| 2002 | Estimation of Binding Affinities for Celecoxib Analogues with COX-2 via Monte Carlo – Extended Linear Response. | Bioorganic & Medicinal Chemistry Letters | article | 34 |
| 2018 | Molecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination. | ACS Catalysis | article | 33 |
| 2012 | Virtual Screening and Optimization Yield Low-Nanomolar Inhibitors of the Tautomerase Activity of Plasmodium falciparum MIF. | Journal of Medicinal Chemistry | article | 33 |
| 2010 | E/Z Energetics for Molecular Modeling and Design. | Journal of Chemical Theory and Computation | article | 33 |
| 2007 | Computation of Accurate Activation Barriers for Methyl Transfer Reactions of Sulfonium and Ammonium Salts in Aqueous Solution. | Journal of Chemical Theory and Computation | article | 33 |
| 1981 | Internal Rotation in Liquid 1,2-Dichloroethane and n-Butane. | Journal of the American Chemical Society | article | 33 |
| 2005 | Effects of Arg90 Neutralization on the Enzyme-Catalyzed Rearrangement of Chorismate to Prephenate. | Journal of Chemical Theory and Computation | article | 32 |
| 1989 | Structure and Binding for Rebek's Diacid in Chloroform. A Demure Host for Pyrazine. | Journal of the American Chemical Society | article | 32 |
| 1971 | Charge Density Analysis of Rotational Barriers. | Journal of the American Chemical Society | article | 32 |
| 2019 | Computation of Protein-Ligand Binding Free Energies Using Quantum Mechanical Bespoke Force Fields. | MedChemComm | article | 31 |
| 2019 | Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Drug-like Inhibitor. | The Journal of Physical Chemistry B | article | 31 |
| 2002 | Three- vs. Four-Coordinate Phosphorus in the Gas Phase and in Solution: Treacherous Relative Energies for Phosphine Oxide and Phosphinous Acid. | The Journal of Chemical Physics | article | 31 |
| 2001 | Efficient Exploration of Conformational Space Using the Stochastic Search Method: Application to -Peptide Oligomers | Journal of Computational Chemistry | article | 31 |
The 300 most cited are listed; 153 more are not.