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Determinants of the Relative Reduction Potentials of Type-1 Copper Sites in Proteins

Journal of the American Chemical Society, 2004-06, Vol.126 (25), p.8010-8019

2004

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Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method

Journal of chemical theory and computation, 2024-07, Vol.20 (14), p.6328-6340

2024

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Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

Chemical science (Cambridge), 2022-11, Vol.13 (45), p.1333-1332

2022

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Computational Studies of the Mechanism for Proton and Hydride Transfer in Liver Alcohol Dehydrogenase

Journal of the American Chemical Society, 2000-05, Vol.122 (19), p.4803-4812

2000

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Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm

The Journal of chemical physics, 2021-03, Vol.154 (10), p.104122

2021

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Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-07, Vol.114 (25), p.6742-6750

2010

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Proteomic Analysis Identifies Oxidative Stress Induction by Adaphostin

Clinical cancer research, 2007-06, Vol.13 (12), p.3667-3681

2007

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Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations

The Journal of chemical physics, 2002-09, Vol.117 (9), p.4106-4118

2002

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Modeling Protein−Ligand Binding by Mining Minima

Journal of chemical theory and computation, 2010-11, Vol.6 (11), p.3540-3557

2010

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Solvation of the Menshutkin Reaction: A Rigorous Test of the Effective Fragment Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-03, Vol.103 (9), p.1265-1273

1999

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Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion

Journal of the American Chemical Society, 2001-11, Vol.123 (45), p.11262-11272

2001

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Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions

The Journal of chemical physics, 2000-10, Vol.113 (13), p.5214-5227

2000

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A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions

Theoretical chemistry accounts, 2003-11, Vol.110 (4), p.233-253

2003

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An effective fragment method for modeling solvent effects in quantum mechanical calculations

The Journal of chemical physics, 1996-08, Vol.105 (5), p.1968-1986

1996

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Intermolecular Self-Interactions of the Titanium Tetrahalides TiX4 (X = F, Cl, Br)

Journal of the American Chemical Society, 1999-03, Vol.121 (11), p.2552-2560

1999

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Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

The Journal of chemical physics, 2001-04, Vol.114 (15), p.6925-6936

2001

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Combining Electronic Structure Methods with the Calculation of Hydrogen Vibrational Wavefunctions: Application to Hydride Transfer in Liver Alcohol Dehydrogenase

The journal of physical chemistry. B, 2000-09, Vol.104 (37), p.8884-8894

2000

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Application of the nuclear–electronic orbital method to hydrogen transfer systems: multiple centers and multiconfigurational wavefunctions

Chemical physics, 2004-09, Vol.304 (1), p.227-236

2004

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Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions

Chemical physics letters, 2001-04, Vol.338 (4), p.389-397

2001

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Formation of Alkali Metal/Alkaline Earth Cation Water Clusters, M(H2O)1 - 6, M = Li+, Na+, K+, Mg2+, and Ca2+: An Effective Fragment Potential (EFP) Case Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-01, Vol.107 (3), p.386-396

2003

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Molecular Electronic Structure and Energetics of the Isomers of Ti2H6

Journal of the American Chemical Society, 1998-04, Vol.120 (16), p.3846-3857

1998

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Ab initio electronic structure theory as an aid to understanding excited state hydrogen transfer in moderate to large systems

Theoretical chemistry accounts, 2006-08, Vol.116 (1-3), p.355-372

Webb, Simon P.

2006

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The Dimerization of TiH4

Journal of the American Chemical Society, 1995-07, Vol.117 (27), p.7195-7201

1995

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The effect of spin-orbit coupling on the magnetic properties of H2Ti(μ–H)2TiH2

The Journal of chemical physics, 1998-07, Vol.109 (3), p.919-927

1998

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Formation of Alkali Metal/Alkaline Earth Cation Water Clusters, M(H 2 O) 1 - 6 , M = Li + , Na + , K + , Mg 2+ , and Ca 2+ : An Effective Fragment Potential (EFP) Case Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-01, Vol.107 (3), p.386-396

2003

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Determinants of the Relative Reduction Potentials of Type-1 Copper Sites in Proteins

Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method

Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

Computational Studies of the Mechanism for Proton and Hydride Transfer in Liver Alcohol Dehydrogenase

Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm

Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method

Proteomic Analysis Identifies Oxidative Stress Induction by Adaphostin

Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations

Modeling Protein−Ligand Binding by Mining Minima

Solvation of the Menshutkin Reaction: A Rigorous Test of the Effective Fragment Method

Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion

Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions

A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions

An effective fragment method for modeling solvent effects in quantum mechanical calculations

Intermolecular Self-Interactions of the Titanium Tetrahalides TiX4 (X = F, Cl, Br)

Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

Combining Electronic Structure Methods with the Calculation of Hydrogen Vibrational Wavefunctions: Application to Hydride Transfer in Liver Alcohol Dehydrogenase

Application of the nuclear–electronic orbital method to hydrogen transfer systems: multiple centers and multiconfigurational wavefunctions

Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions

Formation of Alkali Metal/Alkaline Earth Cation Water Clusters, M(H2O)1 - 6, M = Li+, Na+, K+, Mg2+, and Ca2+: An Effective Fragment Potential (EFP) Case Study

Molecular Electronic Structure and Energetics of the Isomers of Ti2H6

Ab initio electronic structure theory as an aid to understanding excited state hydrogen transfer in moderate to large systems

The Dimerization of TiH4

The effect of spin-orbit coupling on the magnetic properties of H2Ti(μ–H)2TiH2

Formation of Alkali Metal/Alkaline Earth Cation Water Clusters, M(H 2 O) 1 - 6 , M = Li + , Na + , K + , Mg 2+ , and Ca 2+ : An Effective Fragment Potential (EFP) Case Study

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