Publications by authors named "Haydee Valdes"

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Chemoselective intramolecular functionalization of methyl groups in nonconstrained molecules promoted by N-iodosulfonamides.
Nieves R Paz, Dionisio Rodríguez-Sosa, Haydee Valdés, Ricardo Marticorena, Daniel Melián

Org Lett· May 2015

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Unraveling the molecular structure of the catalytic domain of matrix metalloproteinase-2 in complex with a triple-helical peptide by means of molecular dynamics simulations.
Natalia Díaz, Dimas Suárez, Haydeé Valdés

Biochemistry· November 2013

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Ab initio benchmark calculations on Ca(II) complexes and assessment of density functional theory methodologies.
Dimas Suárez, Víctor M Rayón, Natalia Díaz, Haydée Valdés

J Phys Chem A· October 2011

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Ketone-alcohol hydrogen-transfer equilibria: is the biooxidation of halohydrins blocked?
Fabricio R Bisogno, Eduardo García-Urdiales, Haydee Valdés, Iván Lavandera, Wolfgang Kroutil

Chemistry· September 2010

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Interdomain Conformations in the Full-Length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations Using pyDock.
Haydee Valdés, Natalia Díaz, Dimas Suárez, Juan Fernández-Recio

J Chem Theory Comput· July 2010

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Experimental and theoretical investigation of the aromatic-aromatic interaction in isolated capped dipeptides.
Eric Gloaguen, Haydee Valdes, Francesca Pagliarulo, Rodolphe Pollet, Benjamin Tardivel

J Phys Chem A· March 2010

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Polyisocyanides of titanium.
Víctor M Rayón, Pilar Redondo, Haydee Valdés, Carmen Barrientos, Antonio Largo

J Phys Chem A· February 2009

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From the X-ray compact structure to the elongated form of the full-length MMP-2 enzyme in solution: a molecular dynamics study.
Natalia Díaz, Dimas Suárez, Haydee Valdés

J Am Chem Soc· October 2008

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Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: experiment and theory.
Haydee Valdes, Vojtech Spiwok, Jan Rezac, David Reha, Ali G Abo-Riziq

Chemistry· August 2008

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Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field.
Haydee Valdes, Kristýna Pluhácková, Michal Pitonák, Jan Rezác, Pavel Hobza

Phys Chem Chem Phys· May 2008

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Non-standard base pairing and stacked structures in methyl xanthine clusters.
Michael P Callahan, Zsolt Gengeliczki, Nathan Svadlenak, Haydee Valdes, Pavel Hobza

Phys Chem Chem Phys· May 2008

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Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide.
Haydée Valdés, Vojtech Klusák, Michal Pitonák, Otto Exner, Ivo Starý

J Comput Chem· April 2008

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Monoligand Zn(II) Complexes:  Ab Initio Benchmark Calculations and Comparison with Density Functional Theory Methodologies.
Víctor M Rayón, Haydee Valdés, Natalia Díaz, Dimas Suárez

J Chem Theory Comput· February 2008

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Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies.
Martin Kabelác, Haydee Valdes, Edward C Sherer, Christopher J Cramer, Pavel Hobza

Phys Chem Chem Phys· September 2007

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Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems.
Tomas Kubar, Petr Jurecka, Jirí Cerný, Jan Rezac, Michal Otyepka

J Phys Chem A· July 2007

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Cyanides and isocyanides of first-row transition metals: molecular structure, bonding, and isomerization barriers.
Víctor M Rayón, Pilar Redondo, Haydee Valdés, Carmen Barrientos, Antonio Largo

J Phys Chem A· July 2007

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Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides.
Jirí Cerný, Petr Jurecka, Pavel Hobza, Haydée Valdés

J Phys Chem A· February 2007

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Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum chemical calculations.
Haydee Valdés, David Reha, Pavel Hobza

J Phys Chem B· March 2006

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