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stamp2012

Radicales centrados en Nitrógeno como grupos directores para la funcionalización de grupos metilo en moléculas conformacionalmente no restringidas

XVI Semana científica “Antonio González”

Poster

University of La Laguna (La Laguna, Spain)

 

2010

Insights Into the Matrix Metalloproteinases Interdomain Motions in Solution

ESPA 2010

Poster

University of Oviedo (Oviedo, Spain)

 

Exascale Challenges in Computational Biology

Barcelona Supercomputing Center (Barcelona, Spain)

 

2009

Interdomain Conformations in the Full-length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations using pyDock

The frontiers of molecular dynamics simulations in biology

Poster

Barcelona Supercomputing Center (Barcelona, Spain)

 

Theoretical study of neutral Ti[CN]n complexes

13th International Conference on Quantum Chemistry

Poster

University of Helsinki (Helsinki, Finland)

 

2008

Investigating Hydrophobic Domains In Proteins: Gas Phase And Theoretical Study Of Model Dipeptides With Neighbouring Aromatic Residues

XXII IUPAC Symposium on Photochemistry

Poster

University of Gothenburg (Gothenburg, Sweden)

 

Modelling the interaction of biologically relevant ligands with Zn(II): ab initio benchmark calculations and comparison with density functional theory methodologies

IBBI 2008

Poster

University of Valladolid (Valladolid, Spain)

 

On the performance of various DFT, MP3 and Molecular Mechanics (MM) techniques predicting the relative energies on Gly-Phe-Ala tripeptide

IBBI 2008

Poster

University of Valladolid (Valladolid, Spain)

 

Theoretical Studies on isolated small peptides containing aromatic side chains

ESPA 2008

Poster

University of Las Islas Baleares (Palma de Mallorca, Spain)

 

Theoretical Studies on isolated small peptides containing aromatic side chains

IBBI 2008

Poster

University of Valladolid (Valladolid, Spain)

 

Transition metal cyanide complexes: an ab initio study on the cyanide-isocyanide competition

ESPA 2008

Poster

University of Las Islas Baleares (Palma de Mallorca, Spain)

 

Trimers of Nucleic acid bases: the benchmark and MP2 database and comparison of correlated ab initio data with experiment

IBBI 2008

Poster

University of Valladolid (Valladolid, Spain)

 

2007

Complejos de Fe2+ con ligandos CN-: estudio teórico de la competencia entre la formación de

cianuros e isocianuros

XXXIII CONGRESS de químicos teóricos de expresión latina

Poster

University of La Habana (La Habana, Cuba)

 

Estructura molecular, enlace y barreras de isomerización de cianuros e isocianuros de metales de transición

XXXIII CONGRESS de químicos teóricos de expresión latina

Poster

University of La Habana (La Habana, Cuba)

 

Molecular structure and stability of the first-row transition metal cyanides and isocyanides Molecules in Space & Laboratory

Poster

Paris, France

 

Resolution of Identity Density Functional Theory Augmented with an Empirical Dispersion Term (RI-DFT-D): A promising tool for studying isolated small peptides

Gordon Research Conference on biological molecules in the gas phase

Poster

Maine, United States of America

 

Resolution of Identity Density Functional Theory Augmented with an Empirical Dispersion Term (RI-DFT-D): A promising tool for studying isolated small peptides

Workshop on Modeling Interactions in Biomolecules III (MIBIII)

Invited speaker

Academy of Sciences of the Czech Republic (Prague, Czech Republic)

 

2006

A symmetry-adapted perturbation theory study of the interaction of isolated biologically relevant ligands with Zn2+

ESPA 2006

Poster

University of Santiago de Compostela (Santiago de Compostela, España)

 

Isolated oligopeptides studied by means of molecular dynamic simulations and high-level correlated ab initio quantum chemical calculations

ESPA 2006

Poster

University of Santiago de Compostela (Santiago de Compostela, España)

 

Isolated oligopeptides studied by means of molecular dynamic simulations and high-level correlated ab initio quantum chemical calculations

IBBI 2006

Poster

Academy of Sciences of the Czech Republic (Trest, Czech Republic)

 

Girona Seminar on the nature of chemical bond

University of Gerona (Gerona, Spain)

 

2005

Structure and IR Spectrum of Phenylalanyl-Glycyl-Glycine Tripetide in the Gas-Phase: IR-UV Experiments, ab initio Quantum Chemical Calculations and Molecular Dynamic Simulations

Czech-Japanese Symposium

Invited speaker

Academy of Sciences of the Czech Republic (Prague, Czech Republic)

 

Phenylalanyl-Glycyl-Glycine Tripetide: a step forward to understand geometry protein structures

Workshop on Modeling Interactions in Biomolecules II (MIBII)

Invited speaker

Academy of Sciences of the Czech Republic (Prague, Czech Republic)

 

Structure and IR Spectrum of Phenylalanyl-Glycyl-Glycine Tripetide in the Gas-Phase: IR-UV Experiments, ab initio Quantum Chemical Calculations and Molecular Dynamic Simulations

Gordon Research Conference on biological molecules in the gas phase

Invited speaker

Maine, United States of America

 

Workshop on Theoretical Chemistry 2005

University of Graz (Mariapfarr, Austria)

 

2004

True Stabilization Energies for the Planar Hydrogen Bonded and Stacked Structures of Nucleic Acid Base Pairs in the Crystal GC, AT and AC Steps, and 5’-d(GCGAGC)-3’ Hairpin: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels

ESPA 2004

Poster

University of Valladolid (Valladolid, Spain)

 

2001

Austrian-Czech-Polish-Slovak Symposium on Quantum Chemistry

Poland

 

METACHEM D23 kick off meeting

University of Perugia (Perugia, Italy)

 

2000

High-level ab initio predictions of CO2•••N2O structure

Third European Conference on Computational Chemistry (EUCO-CC3)

Poster

University of Budapest (Budapest, Hungary)

 

1999

On the violation of Legon-Millen’s rules for predicting angular geometries of hydrogen-bonded dimers an ab initio study

5th World Congress of Theoretically Oriented Chemists (WATOC99)

Poster

London, United Kingdom

 

 

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