Vicent Moliner

发表

Computational Analysis of Human OGA Structure in Complex with PUGNAc and NAG-Thiazoline Derivatives

José Rogério A. Silva, Cláudio Nahum Alves, Jerônimo Lameira, 2012, J. Chem. Inf. Model..

Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution

Vicent Moliner, Iñaki Tuñón, Conchín Meliá, 2012, J. Comput. Chem..

Theoretical estimation of redox potential of biological quinone cofactors

Bernard Lévy, Aurélien de la Lande, Vicent Moliner, 2017, J. Comput. Chem..

Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations

Sergio Martí, Vicent Moliner, Santiago Movilla, 2021, J. Chem. Inf. Model..

Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides

Vicent Moliner, Katarzyna Swiderek, Miquel A. Galmés, 2021, J. Chem. Inf. Model..

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

Vicent Moliner, Sergio Boneta, Kemel Arafet, 2021, J. Chem. Inf. Model..

The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase

Christopher J. R. Illingworth, Sergio Martí, Vicent Moliner, 2008 .

A quantum mechanics/molecular mechanics study of the protein-ligand interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline.

Cláudio Nahum Alves, Jeronimo Lameira, Sergio Martí, 2008, The journal of physical chemistry. B.

Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategy.

Sergio Martí, Vicent Moliner, Iñaki Tuñón, 2005, The journal of physical chemistry. B.

Theoretical Insights in Enzyme Catalysis

Sergio Martí, Vicent Moliner, Juan Andrés, 2004 .

A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase.

Sergio Martí, Vicent Moliner, Raquel Castillo, 2007, Chemistry.

Peptide Bond Formation Mechanism Catalyzed by Ribosome.

Vicent Moliner, Sergio Marti, Iñaki Tuñón, 2015, Journal of the American Chemical Society.

On Transition Structures for Hydride Transfer Step: A Theoretical Study of the Reaction Catalyzed by Dihydrofolate Reductase Enzyme

Vicent Moliner, Juan Andrés, Luis R. Domingo, 1996 .

Hybrid QM/MM Potentials of Mean Force with Interpolated Corrections

Sergio Martí, Vicent Moliner, Iñaki Tuñón, 2004 .

Heavy enzymes--experimental and computational insights in enzyme dynamics.

Vicent Moliner, Katarzyna Swiderek, Iñaki Tuñón, 2014, Current opinion in chemical biology.

Theoretical insights in enzyme catalysis.

Sergio Martí, Vicent Moliner, Juan Andrés, 2004, Chemical Society reviews.

Computational Design of Biological Catalysts

Sergio Martí, Vicent Moliner, Juan Andrés, 2009 .

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

Sergio Martí, Vicent Moliner, Juan Andrés, 2003, Journal of the American Chemical Society.

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

Vicent Moliner, Iñaki Tuñón, Maite Roca, 2004, Journal of the American Chemical Society.

Theoretical modelling of enzyme catalytic power: Analysis of "cratic" and electrostatic factors in catechol O-methyl transferase

Ian H. Williams, Sergio Martí, Vicent Moliner, 2004 .

On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations.

Vicent Moliner, Juan Andrés, Iñaki Tuñón, 2005, Journal of the American Chemical Society.

Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridge.

Olivier Parisel, Sergio Martí, Vicent Moliner, 2007, Journal of the American Chemical Society.

Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.

Sergio Martí, Vicent Moliner, Juan Andrés, 2011, Advances in protein chemistry and structural biology.

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

Vicent Moliner, Raquel Castillo, R. Castillo, 1999 .