Rui P. P. Neves

Universidade do Porto — Portugal

Biochemistry, Genetics and Molecular Biology · Life Sciences

19h-index1.4kcitations57works5.62yr avg
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Research Topics

Protein Structure and Dynamics(15), Enzyme Structure and Function(14), Enzyme Catalysis and Immobilization(8), Graphene and Nanomaterials Applications(6), Computational Drug Discovery Methods(5)

Publications57 total

Unveiling the Power of Computational Tools in Chiral Liquid Chromatography
Molecules·2025Open Access
A Machine Learning-Driven, Probability-Based Approach to Enzyme Catalysis
ACS Catalysis·2025· 9 cited
A Machine Learning-Driven, Probability-Based Approach to Enzyme Catalysis
2025Open Access
Correlating enzymatic reactivity for different substrates using transferable data-driven collective variables
Proceedings of the National Academy of Sciences·2024· 11 citedOpen Access
QM/MM MD Study on the Reaction Mechanism of Thymidine Phosphorylation Catalyzed by the Enzyme <i>Thermotoga maritima</i> Thymidine Kinase 1
ACS Catalysis·2024· 10 citedOpen Access
Correlating Enzymatic Reactivity for Different Substrates using Transferable Data-Driven Collective Variables
2024· 3 citedOpen Access
DszA Catalyzes C–S Bond Cleavage through N<sup>5</sup>–Hydroperoxyl Formation
Journal of Chemical Information and Modeling·2024· 6 citedOpen Access
Rate-enhancing PETase mutations determined through DFT/MM molecular dynamics simulations†
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Rate-enhancing PETase mutations determined through DFT/MM molecular dynamics simulations†
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Rate-enhancing PETase mutations determined through DFT/MM molecular dynamics simulations
New Journal of Chemistry·2023· 9 citedOpen Access
Unveiling the Catalytic Mechanism of NADP+-Dependent Isocitrate Dehydrogenase with QM/MM Calculations
Zenodo (CERN European Organization for Nuclear Research)·2023· 2 citedOpen Access
Unveiling the Catalytic Mechanism of NADP+-Dependent Isocitrate Dehydrogenase with QM/MM Calculations
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
What does virtual reality tell us about emotion recognition deficits in psychopathy? Evidence from a new paradigm.
Research Square (Research Square)·2023Open Access
How and When Does an Enzyme React? Unraveling α-Amylase Catalytic Activity with Enhanced Sampling Techniques
ACS Catalysis·2023· 22 cited
Feedback Inhibition of DszC, a Crucial Enzyme for Crude Oil Biodessulfurization
Catalysts·2023· 5 citedOpen Access
How and When Does an Enzyme React? Unraveling α-Amylase Catalytic Activity with Enhanced Sampling Techniques
2023Open Access
Feedback inhibition of DszC, a crucial enzyme for crude oil biodessulfurization
2023Open Access
Engineering DszC Mutants from Transition State Macrodipole Considerations and Evolutionary Sequence Analysis
Journal of Chemical Information and Modeling·2022· 8 citedOpen Access
QM/MM Study of the Reaction Mechanism of Thermophilic Glucuronoyl Esterase for Biomass Treatment
ChemPhysChem·2022· 8 cited
Role of Enzyme and Active Site Conformational Dynamics in the Catalysis by α-Amylase Explored with QM/MM Molecular Dynamics
Journal of Chemical Information and Modeling·2022· 35 citedOpen Access
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Frequent Co-authors

Maria J. Ramos(42), Pedro Alexandrino Fernandes(36), Sérgio F. Sousa(8), João T. S. Coimbra(7), Pedro Ferreira(6), Carola Jerves(5), Matilde F. Viegas(5), João P. M. Sousa(5), Sudip Das(5), Umberto Raucci(5), Michele Parrinello(5), Fabiola E. Medina(4), M. Novello(4), Ana V. Cunha(4), António J. M. Ribeiro(3), Natércia F. Brás(3), Pedro Paiva(3), Nuno M. F. S. A. Cerqueira(2), Saulo L. da Silva(2), Alexandre V. Pinto(2)