Thomas Arthur Halgren
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Thomas Arthur Halgrenchemistry Degrees
Chemistry
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#5639
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Cheminformatics
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#5
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Computational Chemistry
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#49
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Organic Chemistry
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#856
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Thomas Arthur Halgrencomputer-science Degrees
Computer Science
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Database
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#6202
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Chemistry Computer Science
Thomas Arthur Halgren's Degrees
- PhD Chemistry University of California, Berkeley
- Bachelors Chemistry University of California, Berkeley
Why Is Thomas Arthur Halgren Influential?
(Suggest an Edit or Addition)Thomas Arthur Halgren's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. (2004) (6687)
- Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. (2004) (4867)
- Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. (2006) (4629)
- Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94 (1996) (3947)
- The synchronous-transit method for determining reaction pathways and locating molecular transition states (1977) (1486)
- Identifying and Characterizing Binding Sites and Assessing Druggability (2009) (1112)
- Integrated Modeling Program, Applied Chemical Theory (IMPACT) (2005) (1093)
- MMFF VI. MMFF94s option for energy minimization studies (1999) (895)
- Merck molecular force field. IV. conformational energies and geometries for MMFF94 (1996) (720)
- Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94 (1996) (681)
- Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions (1996) (624)
- Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules (1996) (622)
- The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters (1992) (561)
- MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular‐interaction energies and geometries (1999) (519)
- Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular. interactions (1996) (370)
- Polarizable force fields. (2001) (304)
- Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields (1997) (262)
- Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests (2002) (244)
- A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site. (1995) (186)
- Self‐consistent‐field wavefunctions for complex molecules. The approximation of partial retention of diatomic differential overlap (1973) (156)
- Maximally diagonal force constants in dependent angle-bending coordinates. II. Implications for the design of empirical force fields (1990) (141)
- Localized molecular orbitals for polyatomic molecules. I. A comparison of the Edmiston-Ruedenberg and Boys localization methods (1974) (127)
- Potential energy functions. (1995) (105)
- MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries (1999) (98)
- A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein-Ligand Interactions. (2005) (82)
- Speed and accuracy in molecular orbital calculations. A comparison of CNDO/2, INDO, PRDDO, STO-3G, and other methods, including AAMOM, VRDDO, and ESE MO (1978) (79)
- Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory (1995) (78)
- Localized orbitals for polyatomic molecules. 5. The closo boron hydrides BnHn2- and carboranes C2Bn-2Hn (1977) (77)
- Design and synthesis of P2-P1'-linked macrocyclic human renin inhibitors. (1991) (44)
- Synthesis and use of 3-amino-4-phenyl-2-piperidones and 4-amino-2-benzazepin-3-ones as conformationally restricted phenylalanine isosteres in renin inhibitors. (1992) (41)
- Kinetics and Equilibrium Constants for Reactions of α-Phenyl-Substituted Cyclopropylcarbinyl Radicals (2000) (40)
- Apparent octet rule violations, fractionality, and the interpretation of localized molecular orbital structures. Polarization and hybridization functions in chemical bonding (1977) (33)
- Highly potent, orally active diester macrocyclic human renin inhibitors. (1992) (31)
- Computational evidence for a stable intermediate in the rearrangement of 1,2-dicarbahexaborane(6) to 1,6-dicarbahexaborane(6) (1975) (30)
- Theoretical studies of thermal rearrangements. Methylenecyclopropane and barriers to internal rotation in biradicals (1978) (28)
- Localized molecular orbitals for polyatomic molecules. II. Structural relations and charge distributions for open boron hydrides and ions (1975) (28)
- Approximations to self-consistent field molecular wavefunctions. (1972) (27)
- A molecular orbital study of the role of borane(5) in the hydrolysis of tetrahydroborate ion (1976) (24)
- Extended topological rules for boron hydrides. 1. Structures and relative energies for the transient boron hydrides diborane(4), triborane(7), triborane(9), tetraborane(8), and tetraborane(12) (1977) (23)
- Evidence for Rapid and Reversible Equilibration of the γ,γ-Diphenylallylcarbinyl and Diphenylcyclopropylcarbinyl Free Radicals (1967) (22)
- Organo-sulfur mechanisms. 11. [1,3]-Sigmatropic shifts for 5-X-bicyclo[2.1.0]pent-2-enes. An evaluation of the pseudopericyclic model (1980) (21)
- (1,3)-SIGMATROPIC SHIFTS OF ALLYLAMINE AND ALLYLBORANE. FLEXIBLE MODELS FOR POSSIBLE PSEUDOPERICYCLIC REACTIONS (1981) (21)
- Maximally diagonal force constants in dependent angle-bending coordinates: Part I. Mathematical formulation (1988) (20)
- Consensus bond‐charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set (1999) (20)
- Localized molecular orbitals for polyatomic molecules. IV. Large boron hydrides (1976) (17)
- Chapter 27 Molecular Modeling as an Aid to Drug Design and Discovery (1987) (17)
- Localized orbitals in large boron hydrides. Hexadecaborane and related molecules (1974) (11)
- X-ray studies of bonding electrons. Corrections for bonds to hydrogen upon extension of the basis sets (1971) (10)
- Force Fields: MMFF94 (2002) (8)
- The question of fluxional behavior in octahydrotriborate(1-) and pentaborane(11) (1978) (8)
- Evidence for hydrogen abstraction by classical radicals in the norbornenyl-nortricyclyl system. (1971) (6)
- Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set (1999) (4)
- Localized molecular orbital description of nitrogen lone pairs. (1974) (4)
- Localized orbitals in boron fluorides. Highly polarized boron-fluorine double and triple bonds (1974) (4)
- MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries This article includes Supplementary Material available from the author upon request or via the Internet at ftp.wiley.com/publi (1999) (4)
- LOCALIZED MOLECULAR ORBITALS FOR POLYATOMIC MOLECULES PART 2, STRUCTURAL RELATIONSHIPS AND CHARGE DISTRIBUTIONS FOR OPEN BORON HYDRIDES AND IONS (1975) (2)
- A Brief History of Glide: A New Paradigm for Docking and Scoring in Virtual Screening (2005) (1)
- LOCALIZED ORBITALS IN LARGE BORON HYDRIDES, B16H20 AND RELATED MOLECULES (1974) (1)
- LOCALIZED ORBITALS IN BORON FLUORIDES, HIGHLY POLARIZED BORON‐FLUORINE DOUBLE AND TRIPLE BONDS (1974) (1)
- ORGANO‐SULFUR MECHANISMS. 11. (1,3)‐SIGMATROPIC SHIFTS FOR 5‐X‐BICYCLO(2.1.0)PENT‐2‐ENES. AN EVALUATION OF THE PSEUDOPERICYCLIC MODEL (1980) (1)
- AN INVESTIGATION OF THE GEOMETRY AND POLARIZATION OF THE $^{1}B_{3n}, n\Pi^{*}$, EXCITED STATE OF PYRAZINE (1979) (0)
- Visualizing the role of dielectric solvation in ligand-protein binding (1992) (0)
- COMPUTATIONAL EVIDENCE FOR A STABLE INTERMEDIATE IN THE REARRANGEMENT OF 1,2-C2B4H6 TO 1,6-C2B4H6 (1975) (0)
- Nature of the Radical Intermediates in a Substituted Cyclopropylcarbinyl--Allylcarbinyl System (1968) (0)
- Computational and graphical approaches to the design and enzyme inhibitors (1986) (0)
- Inhibition of Human Leukocyte Elastase. Part 1. Inhibition by C-7-Substituted Cephalosporin tert-Butyl Esters. (1991) (0)
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