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Vicent Moliner

Vicent Moliner

D-Index & Metrics

Chemistry

D-Index
43
Citations
6877
World Ranking
17222
National Ranking
703

Overview

Vicent Moliner is affiliated with Jaume I University in Spain and has an extensive record of research contributions primarily in the field of Biochemistry, Genetics and Molecular Biology. Their work encompasses several subfields including Molecular Biology, Computational Theory and Mathematics, Organic Chemistry, Materials Chemistry, and Oncology.

The scientist's research addresses various topics that intersect chemistry and biology with a focus on enzyme behavior, molecular structures, and computational methodologies. Their main research areas include:

  • Enzyme Catalysis and Immobilization
  • Protein Structure and Dynamics
  • Computational Drug Discovery Methods
  • Chemical Synthesis and Analysis
  • RNA and protein synthesis mechanisms
  • Biodegradable polymer synthesis and properties
  • Enzyme Structure and Function

Vicent Moliner has published frequently in journals such as ACS Catalysis, Chemical Science, and the Journal of Chemical Information and Modeling. Other venues include Faraday Discussions and Angewandte Chemie. The distribution of publications in these venues reflects a consistent focus on catalysis, chemical sciences, and computational modeling.

Their recent papers illustrate a strong engagement with computational enzymology and molecular simulations. Notable publications include:

  • "Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M pro by QM/MM computational methods" (2020, Chemical Science)
  • "Mechanism of inhibition of SARS-CoV-2 M pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity" (2020, Chemical Science)
  • "QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate" (2021, Journal of Chemical Information and Modeling)
  • "Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding" (2021, Chemical Science)
  • "Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules" (2023, Nature Communications)

Collaboration is a significant aspect of their research activities, with frequent co-authors including Katarzyna Świderek, Kemel Arafet, Sérgio Martí, Louis Y. P. Luk, and Adrian J. Mulholland. These collaborations span multiple publications and contribute to advancing computational and experimental enzymology.

Best Publications

  • Theoretical insights in enzyme catalysis.

    Sergio Martí;Maite Roca;Juan Andrés;Vicent Moliner

  • Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M(pro) by QM/MM computational methods

    Katarzyna Świderek;Vicent Moliner

  • Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems.

    Martí S;Moliner;Tuñón I

  • Unraveling the role of protein dynamics in dihydrofolate reductase catalysis.

    Louis Y. P. Luk;J. Javier Ruiz-Pernía;William M. Dawson;Maite Roca

  • Hybrid QM/MM Potentials of Mean Force with Interpolated Corrections

    J. Javier Ruiz-Pernia;Estanislao Silla;Inaki Tunon;Sergio Marti

  • Transition-state structural refinement with GRACE and CHARMM: Flexible QM/MM modelling for lactate dehydrogenase

    Unknown

  • Mechanism of inhibition of SARS-CoV-2 M-pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity

    Kemel Arafet;Natalia Serrano-Aparicio;Alessio Lodola;Adrian J Mulholland

  • QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate.

    Sergio Boneta;Sergio Boneta;Kemel Arafet;Vicent Moliner

  • Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A Combined Quantum-Mechanical/Molecular-Mechanical Characterization of Transition State Structure for the Hydride Transfer Step

    R. Castillo;and J. Andrés;V. Moliner

  • A hybrid potential reaction path and free energy study of the chorismate mutase reaction.

    Sergio Martí;Juan Andrés;Vicent Moliner;Estanislao Silla

  • Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase.

    Maite Roca;Sergio Marti;Juan Andres;Vicent Moliner

  • Preorganization and Reorganization as Related Factors in Enzyme Catalysis: The Chorismate Mutase Case

    Sergio Martí;Juan Andrés;Vicent Moliner;Estanislao Silla

  • Discovery of SARS-CoV-2 Mpro Peptide Inhibitors from Modelling Substrate and Ligand Binding

    H. T. Henry Chan;Marc A. Moesser;Rebecca K. Walters;Tika R. Malla

  • Temperature dependence of the kinetic isotope effects in thymidylate synthase. A theoretical study.

    Natalia Kanaan;Silvia Ferrer;Sergio Martí;Mireia Garcia-Viloca

  • First Dioxomolybdenum(VI) Complexes Containing Chiral Oxazoline Ligands: Synthesis, Characterization and Catalytic Activity

    Montserrat Gómez;Susanna Jansat;Guillermo Muller;Gladys Noguera

  • Promiscuity in alkaline phosphatase superfamily: unraveling evolution through molecular simulations

    Violeta López-Canut;Maite Roca;Juan Bertrán;Vicent Moliner

  • Transition structure selectivity in enzyme catalysis: a QM/MM study of chorismate mutase

    Sergio Martí;Juan Andrés;Vicent Moliner;Estanislao Silla

  • Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates

    Rafael García-Meseguer;Sergio Martí;J. Javier Ruiz-Pernía;Vicent Moliner

  • Theoretical study of phosphodiester hydrolysis in nucleotide pyrophosphatase/phosphodiesterase. Environmental effects on the reaction mechanism.

    Violeta López-Canut;Maite Roca;Juan Bertrán;Vicent Moliner

  • Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV-1 Protease.

    Agnieszka Krzemińska;Vicent Moliner;Katarzyna Świderek;Katarzyna Świderek

  • Coupling between protein and reaction dynamics in enzymatic processes: application of Grote-Hynes Theory to catechol O-methyltransferase.

    Maite Roca;Vicente Moliner;Inaki Tunon;James T. Hynes

  • QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis.

    Giuseppe D. Ruggiero;Ian H. Williams;Maite Roca;Vicent Moliner

Frequent Co-Authors

Iñaki Tuñón
Iñaki Tuñón University of Valencia
Juan Andrés
Juan Andrés Jaume I University
Juan Bertrán
Juan Bertrán Royal Military College of Canada
Amnon Kohen
Amnon Kohen University of Iowa
Rudolf Konrad Allemann
Rudolf Konrad Allemann Cardiff University
Adrian J. Mulholland
Adrian J. Mulholland University of Bristol
Luis R. Domingo
Luis R. Domingo University of Valencia
Armando Beltrán
Armando Beltrán Jaume I University
Christopher J. Schofield
Christopher J. Schofield University of Oxford
Richard B. Sessions
Richard B. Sessions University of Bristol

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