105 results on '"Halgren, Thomas A."'
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2. Approximations to Self-Consistent Field Molecular Wavefunctions
3. Kinetics and equilibrium constants for reactions of alpha-phenyl-substituted cyclopropylcarbinyl radicals
4. A Brief History of Glide
5. Accurate ab initio quantum chemical determination of the relative energetics of peptide conformations and assessment of empirical force fields
6. Localized Molecular Orbital Description of Nitrogen Lone Pairs
7. Evidence for Hydrogen Abstraction by Classical Radicals in the Norbornenyl-Nortricyclyl System
8. Representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters
9. Highly potent, orally active, P2-P1′ linked macrocyclic human renin inhibitors
10. Polarizable force fields
11. Localized molecular orbitals for polyatomic molecules. I. A comparison of the Edmiston-Ruedenberg and Boys localization methods.
12. Self-consistent-field wavefunctions for complex molecules. The approximation of partial retention of diatomic differential overlap.
13. Identifying and Characterizing Binding Sites and Assessing Druggability
14. Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
15. A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein−Ligand Interactions
16. Integrated Modeling Program, Applied Chemical Theory (IMPACT)
17. Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
18. Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
19. Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests
20. Force Fields: MMFF94
21. Kinetics and Equilibrium Constants for Reactions of α-Phenyl-Substituted Cyclopropylcarbinyl Radicals
22. Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set
23. MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries
24. MMFF VI. MMFF94s option for energy minimization studies
25. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
26. Merck molecular force field. IV. conformational energies and geometries for MMFF94
27. Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94
28. Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions
29. Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules
30. A Priori Prediction of Activity for HIV-1 Protease Inhibitors Employing Energy Minimization in the Active Site
31. 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
32. Potential energy functions
33. A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site
34. Highly potent, orally active diester macrocyclic human renin inhibitors
35. The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters
36. Design and synthesis of P2-P1'-linked macrocyclic human renin inhibitors
37. Maximally diagonal force constants in dependent angle-bending coordinates. II. Implications for the design of empirical force fields
38. Nature of the Radical Intermediates in a Substituted Cyclopropylcarbinyl--Allylcarbinyl System
39. Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
40. Development of a polarizable force field for proteins via ab initioquantum chemistry: First generation model and gas phase tests
41. Apparent octet rule violations, fractionality, and the interpretation of localized molecular orbital structures. Polarization and hybridization functions in chemical bonding
42. Organo-sulfur mechanisms. 11. [1,3]-Sigmatropic shifts for 5-X-bicyclo[2.1.0]pent-2-enes. An evaluation of the pseudopericyclic model
43. 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
44. ChemInform Abstract: LOCALIZED ORBITALS IN BORON FLUORIDES, HIGHLY POLARIZED BORON-FLUORINE DOUBLE AND TRIPLE BONDS
45. (1,3)-Sigmatropic shifts of allylamine and allylborane. Flexible models for possible pseudopericyclic reactions
46. A molecular orbital study of the role of borane(5) in the hydrolysis of tetrahydroborate ion
47. 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)
48. Quantum Organic Chemistry: An Alternative View
49. The synchronous-transit method for determining reaction pathways and locating molecular transition states
50. ChemInform Abstract: A MOLECULAR ORBITAL STUDY OF THE ROLE OF BORANE(5) IN THE HYDROLYSIS OF TETRAHYDROBORATE ION
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