Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase

On the Effect of Varying Constraints in the Quantum Mechanics Only Modeling of Enzymatic Reactions: The Case of Acetylene Hydratase

(2013) Rong-Zhen Liao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase

(2012) Rong-Zhen Liao et al.   Journal of Chemical Theory and Computation

Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations

(2012) LiHong Hu et al.   Journal of Chemical Theory and Computation

Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings

(2012) Denis Flaig et al.   Journal of Chemical Theory and Computation

Why Is the Oxidation State of Iron Crucial for the Activity of Heme-Dependent Aldoxime Dehydratase? A QM/MM Study

(2012) Rong-Zhen Liao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-α-1,4-galactosyltransferase C Transfers α-Galactose via an Oxocarbenium Ion-like Transition State

(2012) Hansel Gómez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational enzymatic catalysis – clarifying enzymatic mechanisms with the help of computers

(2012) Sérgio Filipe Sousa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometric and Electrostatic Study of the [4Fe-4S] Cluster of Adenosine-5′-Phosphosulfate Reductase from Broken Symmetry Density Functional Calculations and Extended X-ray Absorption Fine Structure Spectroscopy

(2011) Devayani P. Bhave et al.   INORGANIC CHEMISTRY

On the Convergence of QM/MM Energies

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

Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation

(2011) Rong-Zhen Liao et al.   Journal of Chemical Theory and Computation

Catalytic Mechanism and Roles of Arg197 and Thr183 in theStaphylococcus aureusSortase A Enzyme

(2011) Bo-Xue Tian et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The quantum chemical cluster approach for modeling enzyme reactions

(2011) Per E.M. Siegbahn et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Quantum-Chemical and Combined Quantum-Chemical/Molecular-Mechanical Studies on the Stabilization of a Twin Arginine Pair in Adenovirus Ad11

(2010) Chris Vanessa Sumowski et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational enzymology

(2010) Richard Lonsdale et al.   CHEMICAL COMMUNICATIONS

Comparison of QM-only and QM/MM models for the mechanism of tyrosinase

(2010) Per E. M. Siegbahn et al.   FARADAY DISCUSSIONS

Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations

(2010) R.-Z. Liao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

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

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

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

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

A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems†

(2009) Chris Vanessa Sumowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational Enzymatic Catalysis

(2008) Maria J. Ramos et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase

(2008) Kathrin H. Hopmann et al.   Journal of Chemical Theory and Computation

Revised Basis Sets for the LANL Effective Core Potentials

(2008) Lindsay E. Roy et al.   Journal of Chemical Theory and Computation

On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study

(2008) Milena Mladenovic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY