Stepwise Catalytic Mechanism via Short-Lived Intermediate Inferred from Combined QM/MM MERP and PES Calculations on Retaining Glycosyltransferase ppGalNAcT2

Substrate-Guided Front-Face Reaction Revealed by Combined Structural Snapshots and Metadynamics for the PolypeptideN-Acetylgalactosaminyltransferase 2

(2014) Erandi Lira-Navarrete et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide:GalNAc transferase-T2

(2014) Hansel Gómez et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Formation of a Covalent Glycosyl-Enzyme Species in a Retaining Glycosyltransferase

(2013) Víctor Rojas-Cervellera et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Quadratically-Converging Nudged Elastic Band Optimizer

(2013) Matthias U. Bohner et al.   Journal of Chemical Theory and Computation

The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite

(2013) Mirko Franchini et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Essential role of glutamate 317 in galactosyl transfer by α3GalT: a computational study

(2012) Hansel Gómez et al.   CARBOHYDRATE RESEARCH

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

The Molecular Mechanism of Enzymatic Glycosyl Transfer with Retention of Configuration: Evidence for a Short-Lived Oxocarbenium-Like Species

(2011) Albert Ardèvol et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanistic evidence for a front-side, SNi-type reaction in a retaining glycosyltransferase

(2011) Seung Seo Lee et al.   Nature Chemical Biology

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanistic Insight into Enzymatic Glycosyl Transfer with Retention of Configuration through Analysis of Glycomimetic Inhibitors

(2010) James C. Errey et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Trapping and characterization of covalent intermediates of mutant retaining glycosyltransferases

(2010) Naoto Soya et al.   GLYCOBIOLOGY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Location, location, location: new insights into O-GalNAc protein glycosylation

(2010) David J. Gill et al.   TRENDS IN CELL BIOLOGY

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Glycosyltransferases: Structures, Functions, and Mechanisms

(2007) L.L. Lairson et al.   Annual Review of Biochemistry

The implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY