Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding

Exact density functional and wave function embedding schemes based on orbital localization

(2016) Bence Hégely et al.   JOURNAL OF CHEMICAL PHYSICS

A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase

(2016) Simon J. Bennie et al.   Journal of Chemical Theory and Computation

Enzyme catalysis by entropy without Circe effect

(2016) Masoud Kazemi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set

(2015) Simon J. Bennie et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction Mechanism of N-Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, QM/MM Simulation, and Mutagenesis

(2014) Adam D. Daniels et al.   ACS Chemical Biology

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

(2014) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate basis set truncation for wavefunction embedding

(2013) Taylor A. Barnes et al.   JOURNAL OF CHEMICAL PHYSICS

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

“Lethal Synthesis” of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling

(2011) Marc W. van der Kamp et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase

(2008) Marc W. van der Kamp et al.   CHEMICAL COMMUNICATIONS

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

(2008) Ricardo A. Mata et al.   JOURNAL OF CHEMICAL PHYSICS