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List of works by Sergio Martí

A Collective Coordinate to Obtain Free Energy Profiles for Complex Reactions in Condensed Phases

scientific article published on 05 April 2012

A Novel Strategy to Study Electrostatic Effects in Chemical Reactions: Differences between the Role of Solvent and the Active Site of Chalcone Isomerase in a Michael Addition

scientific article published on 10 April 2012

A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

scientific article published on 02 August 2011

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

scientific article published in February 2001

A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

scientific article published on 2 November 2007

A quantum mechanics/molecular mechanics study of the catalytic mechanism of the thymidylate synthase.

scientific article published in March 2007

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

scientific article published on 01 January 2007

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

scientific article

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase

scientific article published on 01 December 2006

A theoretical study of the catalytic mechanism of formate dehydrogenase.

scientific article

Analysis of the decarboxylation step in mammalian histidine decarboxylase. A computational study

scientific article published on 29 February 2008

Application of Grote−Hynes Theory to the Reaction Catalyzed by Thymidylate Synthase

scientific article published on 28 October 2010

Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

scientific article published on 13 March 2007

Computational analysis of human OGA structure in complex with PUGNAc and NAG-thiazoline derivatives

scientific article published on 18 September 2012

Computational design of biological catalysts.

scientific article published on 06 October 2008

Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi

scientific article published in November 2013

Computer-aided rational design of catalytic antibodies: The 1F7 case

scientific article published on 01 January 2007

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

scientific article published in March 2005

Do zwitterionic species exist in the non-enzymatic peptide bond formation?

scientific article published on 01 November 2012

Enzyme molecular mechanism as a starting point to design new inhibitors: a theoretical study of O-GlcNAcase

scientific article published on 04 May 2011

Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: application to enzymatic processes

scientific article published on 01 September 2006

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

scientific article published on January 2011

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

scientific article

Increased dynamic effects in a catalytically compromised variant of Escherichia coli dihydrofolate reductase.

scientific article published on 26 November 2013

Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase

scientific article published on 01 April 2015

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

scientific article published on 01 September 2007

Mechanism and plasticity of isochorismate pyruvate lyase: a computational study

scientific article published in November 2009

Molecular recognition and self-assembly special feature: Multipoint molecular recognition within a calix[6]arene funnel complex.

scholarly article

New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis

scientific article published on 12 December 2012

Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods

scientific article published on 29 May 2008

Peptide Bond Formation Mechanism Catalyzed by Ribosome

scientific article

Predicting an improvement of secondary catalytic activity of promiscuous isochorismate pyruvate lyase by computational design.

scientific article

Preorganization and reorganization as related factors in enzyme catalysis: the chorismate mutase case

scientific article published in February 2003

Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase

scientific article

QM/MM calculations of kinetic isotope effects in the chorismate mutase active site

scientific article published in February 2003

QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)

scientific article published on 19 June 2015

QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step.

scientific article

QMCube (QM<sup>3</sup> ): An all-purpose suite for multiscale QM/MM calculations

scientific article published on 18 December 2020

Quantum mechanical/molecular mechanical molecular dynamics simulation of wild-type and seven mutants of CpNagJ in complex with PUGNAc.

scientific article published in May 2010

Quantum mechanics/molecular mechanics studies of the mechanism of falcipain-2 inhibition by the epoxysuccinate E64.

scientific article published on 15 May 2014

Role of solvent on nonenzymatic peptide bond formation mechanisms and kinetic isotope effects.

scientific article published on 29 May 2013

Stereoselectivity behavior of the AZ28 antibody catalyzed oxy-Cope rearrangement

scientific article published on 01 January 2006

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

scientific article

The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach

scientific article published on 01 March 2013

Theoretical QM/MM studies of enzymatic pericyclic reactions.

scientific article published on 28 January 2010

Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4'-O-Nucleotidyltransferase

scientific article published on 01 January 2018

Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme

scientific article published on 25 March 2016

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

scientific article

Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase

scientific article published on 01 June 2009

Theoretical studies of HIV-1 reverse transcriptase inhibition.

scientific article

Theoretical study of catalytic efficiency of a Diels-Alderase catalytic antibody: an indirect effect produced during the maturation process

scientific article published on 01 January 2008

Theoretical study of the temperature dependence of dynamic effects in thymidylate synthase

scientific article published on 16 August 2010

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

scientific article published on 24 September 2009

Towards a rational design of antibody catalysts through computational chemistry

scientific article published on 01 January 2005

Understanding the different activities of highly promiscuous MbtI by computational methods

scientific article published on 03 February 2012

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