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Mechanism of Androgen Receptor Antagonism by Bicalutamide in the Treatment of Prostate Cancer

Biochemistry (Easton), 2011-05, Vol.50 (19), p.4105-4113

2011

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Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics

Journal of computer-aided molecular design, 2019-02, Vol.33 (2), p.205-264

Hagler, A. T.

2019

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Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?

Journal of computer-aided molecular design, 2019-02, Vol.33 (2), p.133-203

2019

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Quantum Derivative Fitting and Biomolecular Force Fields: Functional Form, Coupling Terms, Charge Flux, Nonbond Anharmonicity, and Individual Dihedral Potentials

Journal of chemical theory and computation, 2015-12, Vol.11 (12), p.5555-5572

Hagler, A. T.

2015

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Derivation of Class II Force Fields. 2. Derivation and Characterization of a Class II Force Field, CFF93, for the Alkyl Functional Group and Alkane Molecules

Journal of the American Chemical Society, 1994-03, Vol.116 (6), p.2515-2525

1994

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Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules

Journal of computational chemistry, 1994-02, Vol.15 (2), p.162-182

1994

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New combining rules for rare gas van der waals parameters

Journal of computational chemistry, 1993-09, Vol.14 (9), p.1077-1084

1993

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Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system

Proteins, structure, function, and bioinformatics, 1988, Vol.4 (1), p.31-47

1988

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Derivation of class II force fields. VI. Carbohydrate compounds and anomeric effects

Biopolymers, 1998-05, Vol.45 (6), p.435-468

1998

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Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. I: Theory

The Journal of chemical physics, 1989-09, Vol.91 (5), p.2949-2958

1989

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Ab Initio Calculations on Small Molecule Analogs of Polycarbonates

Journal of physical chemistry (1952), 1995-04, Vol.99 (16), p.5873-5882

1995

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Keeping it in the family: folding studies of related proteins

Current Opinion in Structural Biology, 2001-02, Vol.11 (1), p.83-93

2001

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Molecular dynamics study of the structure and dynamics of a protein molecule in a crystalline ionic environment, Streptomyces griseus protease A

Biochemistry (Easton), 1990-09, Vol.29 (37), p.8658-8676

1990

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Structure and dynamics of ion transport through gramicidin A

Biophysical journal, 1984-08, Vol.46 (2), p.229-248

1984

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Theoretical Studies on the Dihydrofolate Reductase Mechanism: Electronic Polarization of Bound Substrates

Proceedings of the National Academy of Sciences - PNAS, 1991-08, Vol.88 (15), p.6423-6426

1991

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Theoretical studies of the structure and molecular dynamics of a peptide crystal

Biochemistry (Easton), 1988-07, Vol.27 (14), p.5246-5257

1988

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On Achieving Better than 1-Å Accuracy in a Simulation of a Large Protein: Streptomyces griseus Protease A

Proceedings of the National Academy of Sciences - PNAS, 1993-10, Vol.90 (19), p.8920-8924

1993

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Dynamics and Conformational Energetics of a Peptide Hormone: Vasopressin

Science (American Association for the Advancement of Science), 1985-03, Vol.227 (4692), p.1309-1315

1985

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Conformational polymorphism. The influence of crystal structure on molecular conformation

Journal of the American Chemical Society, 1978-02, Vol.100 (3), p.673-681

1978

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Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 2. A benchmark for the objective comparison of alternative force fields

Journal of the American Chemical Society, 1979-08, Vol.101 (18), p.5122-5130

1979

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Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds

Journal of computational chemistry, 1998-03, Vol.19 (4), p.430-458

1998

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The role of nonbond and charge flux in hydrogen bond interactions. The effect on structural changes and spectral shifts in water dimer

The Journal of chemical physics, 1992-12, Vol.97 (12), p.9161-9172

1992

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Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals

Journal of the American Chemical Society, 1974-08, Vol.96 (17), p.5319-5327

1974

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On the functional representation of bond energy functions

Journal of computational chemistry, 1994-09, Vol.15 (9), p.919-924

1994

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On the Reinterpretation of the Experimental Structure of a Molecular Standard: Tri-tert-butylmethane by CFF93 Molecular Mechanics and Quantum Mechanics

Journal of the American Chemical Society, 1996-04, Vol.118 (15), p.3759-3760

1996

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Mechanism of Androgen Receptor Antagonism by Bicalutamide in the Treatment of Prostate Cancer

Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics

Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?

Quantum Derivative Fitting and Biomolecular Force Fields: Functional Form, Coupling Terms, Charge Flux, Nonbond Anharmonicity, and Individual Dihedral Potentials

Derivation of Class II Force Fields. 2. Derivation and Characterization of a Class II Force Field, CFF93, for the Alkyl Functional Group and Alkane Molecules

Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules

New combining rules for rare gas van der waals parameters

Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system

Derivation of class II force fields. VI. Carbohydrate compounds and anomeric effects

Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. I: Theory

Ab Initio Calculations on Small Molecule Analogs of Polycarbonates

Keeping it in the family: folding studies of related proteins

Molecular dynamics study of the structure and dynamics of a protein molecule in a crystalline ionic environment, Streptomyces griseus protease A

Structure and dynamics of ion transport through gramicidin A

Theoretical Studies on the Dihydrofolate Reductase Mechanism: Electronic Polarization of Bound Substrates

Theoretical studies of the structure and molecular dynamics of a peptide crystal

On Achieving Better than 1-Å Accuracy in a Simulation of a Large Protein: Streptomyces griseus Protease A

Dynamics and Conformational Energetics of a Peptide Hormone: Vasopressin

Conformational polymorphism. The influence of crystal structure on molecular conformation

Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 2. A benchmark for the objective comparison of alternative force fields

Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds

The role of nonbond and charge flux in hydrogen bond interactions. The effect on structural changes and spectral shifts in water dimer

Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals

On the functional representation of bond energy functions

On the Reinterpretation of the Experimental Structure of a Molecular Standard: Tri-tert-butylmethane by CFF93 Molecular Mechanics and Quantum Mechanics

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