Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations

Determinants of Reactivity and Selectivity in Soluble Epoxide Hydrolase from Quantum Mechanics/Molecular Mechanics Modeling

(2012) Richard Lonsdale et al.   BIOCHEMISTRY

Comparison of Methods to Obtain Force-Field Parameters for Metal Sites

(2011) LiHong Hu et al.   Journal of Chemical Theory and Computation

On the Convergence of QM/MM Energies

(2011) LiHong Hu et al.   Journal of Chemical Theory and Computation

Computational enzymology

(2010) Richard Lonsdale et al.   CHEMICAL COMMUNICATIONS

Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions

(2009) Orlando Acevedo et al.   ACCOUNTS OF CHEMICAL RESEARCH

QM/MM Methods for Biomolecular Systems

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

Recent developments of the quantum chemical cluster approach for modeling enzyme reactions

(2009) Per E. M. Siegbahn et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

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

(2009) Rosendo Valero et al.   Journal of Chemical Theory and Computation

Do Quantum Mechanical Energies Calculated for Small Models of Protein-Active Sites Converge?†

(2009) LiHong Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Compatibility of Quantum Chemical Methods and Empirical (MM) Water Models in Quantum Mechanics/Molecular Mechanics Liquid Water Simulations

(2009) Katherine E. Shaw et al.   Journal of Physical Chemistry Letters

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

(2008) Hao Hu et al.   Annual Review of Physical Chemistry

An efficient method for the calculation of quantum mechanics/molecular mechanics free energies

(2008) Christopher J. Woods et al.   JOURNAL OF CHEMICAL PHYSICS

Proton Transfer at Metal Sites in Proteins Studied by Quantum Mechanical Free-Energy Perturbations

(2008) Markus Kaukonen et al.   Journal of Chemical Theory and Computation