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Lista de obras de David M Smith

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

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2019

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

artículo científico publicado en 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

artículo científico publicado en 2019

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

artículo científico publicado en 2011

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

artículo científico publicado en 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.

artículo científico publicado en 2010

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

artículo científico publicado en 2018

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

artículo científico publicado en 2008

Non-enzymatic ribonucleotide reduction in the prebiotic context.

artículo científico publicado en 2015

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

artículo científico publicado en 2009

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

artículo científico publicado en 2008

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

artículo científico publicado en 2009

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

artículo científico publicado en 2010

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.

artículo científico publicado en 2004

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

artículo científico publicado en 2019

The Unusual Bifunctional Catalysis of Epimerization and Desaturation by Carbapenem Synthase

artículo científico publicado en 2004

The carbon-skeleton rearrangement in tropane alkaloid biosynthesis

artículo científico publicado en 2008

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

artículo científico publicado en 2012

Toward an improved understanding of the glutamate mutase system

artículo científico publicado en 2007

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