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Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
American Chemical Society | 2013| -
Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations
American Chemical Society | 2019| -
Conformational Change and Ligand Binding in the Aristolochene Synthase Catalytic Cycle
Online Contents | 2013| -
Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
Online Contents | 2013| -
“Lethal Synthesis” of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling
Online Contents | 2011| -
“Lethal Synthesis” of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling
Online Contents | 2011| -
Influence of pH on the Human Prion Protein: Insights into the Early Steps of Misfolding
Online Contents | 2010| -
Ab initio QM-MM modelling of acetyl-CoA deprotonation in the enzyme citrate synthase
Online Contents | 2008| -
Computational enzymology: insight into biological catalysts from modelling
National licenceRoyal Society of Chemistry | 2008| -
Diverse Effects on the Native β-Sheet of the Human Prion Protein Due to Disease-Associated Mutations
American Chemical Society | 2010| -
High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase
National licenceRoyal Society of Chemistry | 2008|
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