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List of works by Rui P. P. Neves

A Computational and Modeling Study of the Reaction Mechanism of Staphylococcus aureus Monoglycosyltransferase Reveals New Insights on the GT51 Family of Enzymes

scientific article published on 13 August 2020

A QM/MM study of the reaction mechanism of human β-ketoacyl reductase.

scientific article published in December 2016

Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

scientific article published in September 2016

Benchmarking of Density Functionals for the Accurate Description of Thiol–Disulfide Exchange

scientific article published on 01 November 2014

Cover Feature: Different Enzyme Conformations Induce Different Mechanistic Traits in HIV‐1 Protease (Chem. Eur. J. 42/2022)

scientific article published in 2022

Different Enzyme Conformations Induce Different Mechanistic Traits in HIV‐1 Protease

scientific article published in 2022

DszA Catalyzes C–S Bond Cleavage through N<sup>5</sup>–Hydroperoxyl Formation

scientific article published in 2024

Improving the Biodesulfurization of Crude Oil and Derivatives: A QM/MM Investigation of the Catalytic Mechanism of NADH-FMN Oxidoreductase (DszD)

Influence of the environment on protein bond energies

Mechanistic Studies of a Flavin Monooxygenase: Sulfur Oxidation of Dibenzothiophenes by DszC

Mechanistic insights on the reduction of glutathione disulfide by protein disulfide isomerase

scientific article published on 30 May 2017

Modeling of Human Fatty Acid Synthase and in Silico Docking of Acyl Carrier Protein Domain and Its Partner Catalytic Domains.

scientific article published on 6 December 2017

Parameters for Molecular Dynamics Simulations of Manganese-Containing Metalloproteins.

scientific article

Properties that rank protein:protein docking poses with high accuracy

scientific article published on 01 August 2018

Unveiling the Catalytic Mechanism of NADP+-Dependent Isocitrate Dehydrogenase with QM/MM Calculations

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