Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions

Computational enzymology

(2010) Richard Lonsdale et al.   CHEMICAL COMMUNICATIONS

Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods

(2010) Kara E. Ranaghan et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Testing High-Level QM/MM Methods for Modeling Enzyme Reactions: Acetyl-CoA Deprotonation in Citrate Synthase

(2010) Marc W. van der Kamp et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions

(2010) Richard Lonsdale et al.   Journal of Physical Chemistry Letters

Effects of Point Mutation on Enzymatic Activity: Correlation between Protein Electronic Structure and Motion in Chorismate Mutase Reaction

(2010) Toyokazu Ishida   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

QM/MM Methods for Biomolecular Systems

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

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

(2009) Hans Martin Senn et al.   CANADIAN JOURNAL OF CHEMISTRY

Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase

(2008) Toyokazu Ishida   JOURNAL OF CHEMICAL PHYSICS