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Flexible effective fragment QM/MM method: Validation through the challenging tests

Journal of computational chemistry, 2003-09, Vol.24 (12), p.1410-1420

2003

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Calculation of the aqueous solvation free energy of the proton

The Journal of chemical physics, 1998-09, Vol.109 (12), p.4852-4863

1998

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On the structure and thermodynamics of solvated monoatomic ions using a hybrid solvation model

The Journal of chemical physics, 1999-12, Vol.111 (24), p.10998-11014

1999

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(Salen)Mn(III)-Catalyzed Epoxidation Reaction as a Multichannel Process with Different Spin States. Electronic Tuning of Asymmetric Catalysis: A Theoretical Study

Inorganic chemistry, 2001-07, Vol.40 (16), p.4040-4048

2001

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Calculation of Absolute and Relative Acidities of Substituted Imidazoles in Aqueous Solvent

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-12, Vol.101 (51), p.10075-10081

1997

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Characterization of human immunodeficiency virus type 1 variants with increased resistance to a C2-symmetric protease inhibitor

Journal of Virology, 1994-03, Vol.68 (3), p.2016-2020

1994

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Theoretical calculations of glycine and alanine gas-phase acidities

Journal of the American Society for Mass Spectrometry, 1999-04, Vol.10 (4), p.318-322

1999

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Calculation of Relative Binding Free Energies of Peptidic Inhibitors to HIV-1 Protease and Its I84V Mutant

Journal of the American Chemical Society, 1998-09, Vol.120 (34), p.8856-8863

1998

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Charge distributions in water and ion–water clusters

Chemical physics letters, 2001-02, Vol.335 (3), p.327-333

2001

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All-Atom Models for the Non-Nucleoside Binding Site of HIV-1 Reverse Transcriptase Complexed with Inhibitors: A 3D QSAR Approach

Journal of medicinal chemistry, 1996-04, Vol.39 (8), p.1645-1650

1996

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Molecular mechanisms of resistance: Free energy calculations of mutation effects on inhibitor binding to HIV‐1 protease

Protein science, 1998-08, Vol.7 (8), p.1750-1756

1998

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alpha- and 3(10)-helix interconversion: a quantum-chemical study on polyalanine systems in the gas phase and in aqueous solvent

Journal of the American Chemical Society, 2001-06, Vol.123 (25), p.6054-6060

2001

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A new addition to the structural bioinformatics toolbox: 3D models of short bioactive peptides from multiple sequences using feedback restrained molecular dynamics (FRMD)

Cellular and molecular biology (Noisy-le-Grand, France), 2003-09, Vol.49 (6), p.973

2003

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Structural mechanisms of HIV drug resistance

Annual review of pharmacology and toxicology, 1996-01, Vol.36 (1), p.545-571

1996

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An exhaustive DNA micro-satellite map of the human genome using high performance computing

Genomics (San Diego, Calif.), 2003-07, Vol.82 (1), p.10-19

2003

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Flap opening in HIV-1 protease simulated by 'activated' molecular dynamics

Nature structural & molecular biology, 1995-04, Vol.2 (4), p.334-338

1995

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Modeling of serine protease prototype reactions with the flexible effective fragment potential quantum mechanical/molecular mechanical method

Theoretical chemistry accounts, 2004-02, Vol.111 (1), p.36-48

2004

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Design, synthesis, and resistance patterns of MP-134 and MP-167, two novel inhibitors of HIV type 1 protease

AIDS research and human retroviruses, 1996, Vol.12 (1), p.55-61

1996

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The calculations of small molecular conformation energy differences by density functional method

Chemical physics letters, 1993-03, Vol.204 (5), p.611-616

1993

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Monte Carlo simulation of the influence of solvent on nucleic acid base associations

Journal of the American Chemical Society, 1984-01, Vol.106 (2), p.402-409

1984

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Reaction path and free energy calculations of the transition between alternate conformations of HIV-1 protease

Proteins, structure, function, and bioinformatics, 1998-07, Vol.32 (1), p.7-16

1998

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Experimental determination and calculations of redox potential descriptors of compounds directed against retroviral zinc fingers: Implications for rational drug design

Protein science, 2001-07, Vol.10 (7), p.1434-1445

2001

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Computational studies of the domain movement and the catalytic mechanism of thymidine phosphorylase

Proteins, structure, function, and bioinformatics, 1999-11, Vol.37 (2), p.242-252

1999

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Can contemporary density functional theory yield accurate thermodynamics for hydrogen bonding?

Chemical physics letters, 1995-12, Vol.247 (1), p.112-119

1995

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Energy conformation study of Met-enkephalin and its D-Ala2 analogue and their resemblance to rigid opiates

Proceedings of the National Academy of Sciences - PNAS, 1978-01, Vol.75 (1), p.7-11

1978

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Flexible effective fragment QM/MM method: Validation through the challenging tests

Calculation of the aqueous solvation free energy of the proton

On the structure and thermodynamics of solvated monoatomic ions using a hybrid solvation model

(Salen)Mn(III)-Catalyzed Epoxidation Reaction as a Multichannel Process with Different Spin States. Electronic Tuning of Asymmetric Catalysis: A Theoretical Study

Calculation of Absolute and Relative Acidities of Substituted Imidazoles in Aqueous Solvent

Characterization of human immunodeficiency virus type 1 variants with increased resistance to a C2-symmetric protease inhibitor

Theoretical calculations of glycine and alanine gas-phase acidities

Calculation of Relative Binding Free Energies of Peptidic Inhibitors to HIV-1 Protease and Its I84V Mutant

Charge distributions in water and ion–water clusters

All-Atom Models for the Non-Nucleoside Binding Site of HIV-1 Reverse Transcriptase Complexed with Inhibitors: A 3D QSAR Approach

Molecular mechanisms of resistance: Free energy calculations of mutation effects on inhibitor binding to HIV‐1 protease

alpha- and 3(10)-helix interconversion: a quantum-chemical study on polyalanine systems in the gas phase and in aqueous solvent

A new addition to the structural bioinformatics toolbox: 3D models of short bioactive peptides from multiple sequences using feedback restrained molecular dynamics (FRMD)

Structural mechanisms of HIV drug resistance

An exhaustive DNA micro-satellite map of the human genome using high performance computing

Flap opening in HIV-1 protease simulated by 'activated' molecular dynamics

Modeling of serine protease prototype reactions with the flexible effective fragment potential quantum mechanical/molecular mechanical method

Design, synthesis, and resistance patterns of MP-134 and MP-167, two novel inhibitors of HIV type 1 protease

The calculations of small molecular conformation energy differences by density functional method

Monte Carlo simulation of the influence of solvent on nucleic acid base associations

Reaction path and free energy calculations of the transition between alternate conformations of HIV-1 protease

Experimental determination and calculations of redox potential descriptors of compounds directed against retroviral zinc fingers: Implications for rational drug design

Computational studies of the domain movement and the catalytic mechanism of thymidine phosphorylase

Can contemporary density functional theory yield accurate thermodynamics for hydrogen bonding?

Energy conformation study of Met-enkephalin and its D-Ala2 analogue and their resemblance to rigid opiates

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