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Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force

The Journal of chemical physics, 2001-06, Vol.114 (22), p.9953-9958

2001

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Solvent Effects on the Bond Length Alternation and Absorption Energy of Conjugated Compounds

Journal of the American Chemical Society, 1997-03, Vol.119 (12), p.2962-2963

1997

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A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-06, Vol.102 (24), p.4714-4721

1998

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The Incorporation of Quantum Effects in Enzyme Kinetics Modeling

Accounts of chemical research, 2002-06, Vol.35 (6), p.341-349

2002

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Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase

The journal of physical chemistry. B, 2001-11, Vol.105 (45), p.11326-11340

2001

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Quantum Dynamics of Hydride Transfer in Enzyme Catalysis

Journal of the American Chemical Society, 2000-08, Vol.122 (34), p.8197-8203

2000

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Tautomerism of Neutral and Protonated 6-Thioguanine in the Gas Phase and in Aqueous Solution. An ab Initio Study

Journal of organic chemistry, 1995-02, Vol.60 (4), p.969-976

1995

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Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions

International journal of quantum chemistry, 2004-12, Vol.100 (6), p.1136-1152

2004

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Comparison of NDDO and quasi-ab initio approaches to compute semiempirical molecular electrostatic potentials

Journal of computational chemistry, 1994-01, Vol.15 (1), p.12-22

1994

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Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects

Journal of computational chemistry, 2003-01, Vol.24 (2), p.177-190

2003

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Solvent and Protein Effects on the Vibrational Frequency Shift and Energy Relaxation of the Azide Ligand in Carbonic Anhydrase

The journal of physical chemistry. B, 2004-09, Vol.108 (35), p.13501-13512

2004

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Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction

Journal of the American Chemical Society, 1999-03, Vol.121 (10), p.2253-2258

1999

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The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives

Theoretical chemistry accounts, 2000-08, Vol.104 (5), p.336-343

2000

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Quantum mechanical tunneling in methylamine dehydrogenase

Chemical physics letters, 2001-10, Vol.347 (4), p.512-518

2001

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Experimental Charge Densities and Intermolecular Interactions: Electrostatic and Topological Analysis of dl-Histidine

Journal of the American Chemical Society, 1999-03, Vol.121 (11), p.2585-2593

1999

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Walden-Inversion-Enforced Transition-State Stabilization in a Protein Tyrosine Phosphatase

Journal of the American Chemical Society, 1998-04, Vol.120 (16), p.3858-3866

1998

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Reductive Cleavage of Tetrahydrofuryl Sulfur-Substituted Oxiranes: Application to the Formal Synthesis of Kumausyne and Kumausallene

Journal of organic chemistry, 2005-12, Vol.70 (26), p.10693-10700

2005

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Quantum Dynamics of Hydride Transfer Catalyzed by Bimetallic Electrophilic Catalysis: Synchronous Motion of Mg2+ and H- in Xylose Isomerase

Journal of the American Chemical Society, 2002-06, Vol.124 (25), p.7268-7269

2002

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A hybrid semiempirical quantum mechanical and lattice-sum method for electrostatic interactions in fluid simulations

The Journal of chemical physics, 1997-07, Vol.107 (4), p.1212-1217

1997

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Molecular Solvation Potential. A New Tool for the Quantum Mechanical Description of Hydration in Organic and Bioorganic Molecules

Journal of physical chemistry (1952), 1995-03, Vol.99 (10), p.3084-3092

1995

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Ab Initio Study of Stacking Interactions in A- and B-DNA

The journal of physical chemistry. B, 1997-05, Vol.101 (19), p.3846-3853

1997

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Hydrogen-bonding interactions in the active site of a low molecular weight protein-tyrosine phosphatase

Journal of computational chemistry, 2000-10, Vol.21 (13), p.1192-1203

2000

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Theoretical representation of solvation in biochemical systems: From discrete solute-solvent interactions to bulk solvation

International journal of quantum chemistry, 1996-12, Vol.60 (6), p.1179-1187

1996

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Carbocycles from Carbohydrates via Free Radical Cyclizations: Synthesis and Manipulation of Annulated Furanoses

Synlett, 1998-07, Vol.1998 (7), p.693-699

1998

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Effect of Solvent Polarization on Bimolecular Interactions

Journal of physical chemistry (1952), 1995-07, Vol.99 (29), p.11344-11349

1995

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Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force

Solvent Effects on the Bond Length Alternation and Absorption Energy of Conjugated Compounds

A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations

The Incorporation of Quantum Effects in Enzyme Kinetics Modeling

Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase

Quantum Dynamics of Hydride Transfer in Enzyme Catalysis

Tautomerism of Neutral and Protonated 6-Thioguanine in the Gas Phase and in Aqueous Solution. An ab Initio Study

Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions

Comparison of NDDO and quasi-ab initio approaches to compute semiempirical molecular electrostatic potentials

Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects

Solvent and Protein Effects on the Vibrational Frequency Shift and Energy Relaxation of the Azide Ligand in Carbonic Anhydrase

Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction

The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives

Quantum mechanical tunneling in methylamine dehydrogenase

Experimental Charge Densities and Intermolecular Interactions: Electrostatic and Topological Analysis of dl-Histidine

Walden-Inversion-Enforced Transition-State Stabilization in a Protein Tyrosine Phosphatase

Reductive Cleavage of Tetrahydrofuryl Sulfur-Substituted Oxiranes: Application to the Formal Synthesis of Kumausyne and Kumausallene

Quantum Dynamics of Hydride Transfer Catalyzed by Bimetallic Electrophilic Catalysis: Synchronous Motion of Mg2+ and H- in Xylose Isomerase

A hybrid semiempirical quantum mechanical and lattice-sum method for electrostatic interactions in fluid simulations

Molecular Solvation Potential. A New Tool for the Quantum Mechanical Description of Hydration in Organic and Bioorganic Molecules

Ab Initio Study of Stacking Interactions in A- and B-DNA

Hydrogen-bonding interactions in the active site of a low molecular weight protein-tyrosine phosphatase

Theoretical representation of solvation in biochemical systems: From discrete solute-solvent interactions to bulk solvation

Carbocycles from Carbohydrates via Free Radical Cyclizations: Synthesis and Manipulation of Annulated Furanoses

Effect of Solvent Polarization on Bimolecular Interactions

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