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Polarizable force fields

Current Opinion in Structural Biology, 2001-04, Vol.11 (2), p.236-242

2001

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A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site

Journal of medicinal chemistry, 1995-01, Vol.38 (2), p.305-317

1995

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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

Journal of medicinal chemistry, 1992-03, Vol.35 (5), p.833-846

1992

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Potential energy functions

Current opinion in structural biology, 1995-04, Vol.5 (2), p.205-210

Halgren, Thomas A

1995

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MMFF VI. MMFF94s option for energy minimization studies

Journal of computational chemistry, 1999-05, Vol.20 (7), p.720-729

Halgren, Thomas A.

1999

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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening

Journal of medicinal chemistry, 2004-03, Vol.47 (7), p.1750-1759

2004

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Design and synthesis of P2-P1'-linked macrocyclic human renin inhibitors

Journal of medicinal chemistry, 1991-09, Vol.34 (9), p.2692-2701

1991

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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Journal of medicinal chemistry, 2004-03, Vol.47 (7), p.1739-1749

2004

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Integrated Modeling Program, Applied Chemical Theory (IMPACT)

Journal of computational chemistry, 2005-12, Vol.26 (16), p.1752-1780

2005

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Highly potent, orally active diester macrocyclic human renin inhibitors

Journal of medicinal chemistry, 1992-10, Vol.35 (21), p.3755-3773

1992

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The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters

Journal of the American Chemical Society, 1992-09, Vol.114 (20), p.7827-7843

Halgren, Thomas A

1992

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Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests

Journal of computational chemistry, 2002-12, Vol.23 (16), p.1515-1531

2002

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Theoretical studies of thermal rearrangements. Methylenecyclopropane and barriers to internal rotation in biradicals

Journal of the American Chemical Society, 1978-03, Vol.100 (5), p.1359-1365

1978

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A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein−Ligand Interactions

Journal of chemical theory and computation, 2005-07, Vol.1 (4), p.694-715

2005

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Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields

Journal of the American Chemical Society, 1997-06, Vol.119 (25), p.5908-5920

1997

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Localized orbitals for polyatomic molecules. 5. The closo boron hydrides BnHn2- and carboranes C2Bn-2Hn

Journal of the American Chemical Society, 1977-09, Vol.99 (19), p.6226-6237

1977

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Localized Molecular Orbital Description of Nitrogen Lone Pairs

Proceedings of the National Academy of Sciences - PNAS, 1974-06, Vol.71 (6), p.2265-2267

1974

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Kinetics and Equilibrium Constants for Reactions of α-Phenyl-Substituted Cyclopropylcarbinyl Radicals

Journal of the American Chemical Society, 2000-04, Vol.122 (13), p.2988-2994

2000

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Advances in the Application of Technology to Epilepsy: The CIMIT/NIO Epilepsy Innovation Summit

Epilepsy & behavior, 2009-09, Vol.16 (1), p.3-46

2009

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Approximations to Self-Consistent Field Molecular Wavefunctions

Proceedings of the National Academy of Sciences - PNAS, 1972-03, Vol.69 (3), p.652-656

1972

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Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set

Journal of computational chemistry, 1999-11, Vol.20 (14), p.1495-1516

1999

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Localized molecular orbitals for polyatomic molecules. II. Structural relations and charge distributions for open boron hydrides and ions

Journal of the American Chemical Society, 1975-07, Vol.97 (15), p.4202-4213

1975

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The question of fluxional behavior in octahydrotriborate(1-) and pentaborane(11)

Inorganic chemistry, 1978-03, Vol.17 (3), p.587-593

1978

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The synchronous-transit method for determining reaction pathways and locating molecular transition states

Chemical physics letters, 1977-07, Vol.49 (2), p.225-232

1977

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Maximally diagonal force constants in dependent angle-bending coordinates. II. Implications for the design of empirical force fields

Journal of the American Chemical Society, 1990-06, Vol.112 (12), p.4710-4723

Halgren, Thomas A

1990

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Polarizable force fields

A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site

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

Potential energy functions

MMFF VI. MMFF94s option for energy minimization studies

Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening

Design and synthesis of P2-P1'-linked macrocyclic human renin inhibitors

Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Integrated Modeling Program, Applied Chemical Theory (IMPACT)

Highly potent, orally active diester macrocyclic human renin inhibitors

The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters

Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests

Theoretical studies of thermal rearrangements. Methylenecyclopropane and barriers to internal rotation in biradicals

A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein−Ligand Interactions

Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields

Localized orbitals for polyatomic molecules. 5. The closo boron hydrides BnHn2- and carboranes C2Bn-2Hn

Localized Molecular Orbital Description of Nitrogen Lone Pairs

Kinetics and Equilibrium Constants for Reactions of α-Phenyl-Substituted Cyclopropylcarbinyl Radicals

Advances in the Application of Technology to Epilepsy: The CIMIT/NIO Epilepsy Innovation Summit

Approximations to Self-Consistent Field Molecular Wavefunctions

Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set

Localized molecular orbitals for polyatomic molecules. II. Structural relations and charge distributions for open boron hydrides and ions

The question of fluxional behavior in octahydrotriborate(1-) and pentaborane(11)

The synchronous-transit method for determining reaction pathways and locating molecular transition states

Maximally diagonal force constants in dependent angle-bending coordinates. II. Implications for the design of empirical force fields

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