List of works - David M Smith

A compound QM/MM procedure: comparative performance on a pyruvate formate-lyase model system.

scientific article published in April 2010

A computational study of the chlorination and hydroxylation of amines by hypochlorous acid

scientific article published on 21 October 2015

An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks

scientific article published on 09 September 2021

Catalysis by mutants of methylmalonyl-CoA mutase: a theoretical rationalization for a change in the rate-determining step

scientific article published on 01 December 2001

Complementary Molecular Dynamics and X-ray Reflectivity Study of an Imidazolium-Based Ionic Liquid at a Neutral Sapphire Interface

scientific article published on 26 January 2015

Computational Study of Glycerol Binding within the Active Site of Coenzyme B12-Dependent Diol Dehydratase

scientific article published on 16 July 2019

Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12

scientific article published on 29 June 2018

Deprotonation of enoxy radicals: theoretical validation of a 50-year-old mechanistic proposal

scientific article published on 01 April 2003

Exploring Reactive Conformations of Coenzyme A during Binding and Unbinding to Pyruvate Formate-Lyase

scientific article published on 17 October 2019

Human dipeptidyl peptidase III: insights into ligand binding from a combined experimental and computational approach

scientific article published on 01 September 2011

Insights into the hydrogen-abstraction reactions of diol dehydratase: relevance to the catalytic mechanism and suicide inactivation.

scientific article published in March 2006

Mechanism of the Water-Gas Shift Reaction Catalyzed by Efficient Ruthenium-Based Catalysts: A Computational and Experimental Study

scientific article published on 12 December 2018

Modeling the reactions catalyzed by coenzyme B12-dependent enzymes.

scientific article published on May 2010

Modelling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes: Accuracy and Cost-Quality Balance.

scientific article published in February 2018

Nature of Glycine and Its α-Carbon Radical in Aqueous Solution: A Theoretical Investigation

scientific article published on 01 October 2008

Non-enzymatic ribonucleotide reduction in the prebiotic context.

scientific article published on 6 March 2015

On the importance of ribose orientation in the substrate activation of the coenzyme B12-dependent mutases.

scientific article published in August 2009

On the modeling of arginine-bound carboxylates: a case study with Pyruvate Formate-Lyase.

scientific article published in November 2008

On the reaction of glycerol dehydratase with but-3-ene-1,2-diol.

scientific article

On the thermodynamic equilibrium between (R)-2-hydroxyacyl-CoA and 2-enoyl-CoA.

scientific article

Resolution of protein hydrogen/deuterium exchange by fitting amide exchange probabilities to the peptide isotopic envelopes

scientific article published on 01 August 2019

Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism.

scientific article published in October 2004

The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate-Lyase

scientific article published on 09 May 2019

The Unusual Bifunctional Catalysis of Epimerization and Desaturation by Carbapenem Synthase

scientific article published on 01 August 2004

The carbon-skeleton rearrangement in tropane alkaloid biosynthesis

scientific article published on 16 July 2008

The elusive 5'-deoxyadenosyl radical in coenzyme-B12-mediated reactions.

scientific article published on 6 January 2012

Toward an improved understanding of the glutamate mutase system

scientific article published on 24 January 2007

List of works by David M Smith