The empirical valence bond model: theory and applications

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

(2010) Shina Caroline Lynn Kamerlin et al.   FEBS LETTERS

Impact of Mutation on Proton Transfer Reactions in Ketosteroid Isomerase: Insights from Molecular Dynamics Simulations

(2010) Dhruva K. Chakravorty et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization

(2010) S. C. L. Kamerlin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Toward Accurate Screening in Computer-Aided Enzyme Design†

(2009) Maite Roca et al.   BIOCHEMISTRY

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions

(2009) Harald Oberhofer et al.   JOURNAL OF CHEMICAL PHYSICS

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

(2009) Alessandro Cembran et al.   Journal of Chemical Theory and Computation

Derivation of interpretative models for long range electron transfer from constrained density functional theory

(2009) Aurélien de la Lande et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

The Energy Gap as a Universal Reaction Coordinate for the Simulation of Chemical Reactions

(2009) Letif Mones et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It

(2009) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Determining the catalytic role of remote substrate binding interactions in ketosteroid isomerase

(2009) J. P. Schwans et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Enzyme millisecond conformational dynamics do not catalyze the chemical step

(2009) A. V. Pisliakov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cold Adaptation of Enzyme Reaction Rates†

(2008) Sinisa Bjelic et al.   BIOCHEMISTRY

Controlling spin contamination using constrained density functional theory

(2008) J. R. Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method

(2008) Masahiro Higashi et al.   Journal of Chemical Theory and Computation

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane

(2008) Rosendo Valero et al.   Journal of Chemical Theory and Computation

Accelerating QM/MM Free Energy Calculations:  Representing the Surroundings by an Updated Mean Charge Distribution

(2008) Edina Rosta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping

(2008) Yun Xiang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

(2008) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Testing Geometrical Discrimination within an Enzyme Active Site: Constrained Hydrogen Bonding in the Ketosteroid Isomerase Oxyanion Hole

(2008) Paul A. Sigala et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A

On the relationship between folding and chemical landscapes in enzyme catalysis

(2008) M. Roca et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

De Novo Computational Design of Retro-Aldol Enzymes

(2008) L. Jiang et al.   SCIENCE

DNA Polymerase β Fidelity:  Halomethylene-Modified Leaving Groups in Pre-Steady-State Kinetic Analysis Reveal Differences at the Chemical Transition State†

(2007) Christopher A. Sucato et al.   BIOCHEMISTRY