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Ignasi Buch

http://www.linkedin.com/in/ignasibuch

Former member (2008-12) of the Computational Biophysics lab at the Research Unit on Biomedical Informatics of the Universitat Pompeu Fabra (UPF) in Barcelona. PhD in Biomedicine/Computational Biophysics and Masters in Bioinformatics for Health Sciences by UPF and Graduate in Biotechnology by Universitat Autònoma of Barcelona.

PhD thesis

• Investigation of protein--ligand interactions using all-atom high-throughput molecular dynamics simulations, 2012 Universitat Pompeu Fabra

Publications

• T. Giorgino, I. Buch and G. De Fabritiis, Visualizing the induced binding of SH2-phosphopeptide, J. Chem. Theory Comput.,8, 1171–1175 (2012)

• I. Buch, T. Giorgino and G. De Fabritiis. Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations, Proc. Natl. Acad. Sci. USA, 108 (25), 10184-10189 (2011)

• I. Buch, K. Sadiq and G. De Fabritiis. Optimized potential of mean force calculations of standard binding free energy, J. Chem. Theory Comput., 7, 1765–1772 (2011)

• I. Buch, M.J. Harvey, T. Giorgino, D.P. Anderson and G. De Fabritiis. High-throughput all-atom molecular dynamics simulations using distributed computing.

  J. Chem. Inf. Model, 50 (3) 397-403 (2010)

Communications

Talks

• (Prize-awarded poster presentation)

  Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations // VIII European Workshop in Drug Design, Siena (Italy), 22-28th May 2011.

• (Prize-awarded presentation)

  Energetics, kinetics and binding pathway reconstruction for enzyme-inhibitor complex from high-throughput molecular dynamics simulations // UK Young Modellers Forum 2010, London (UK), 10th December 2010.

• Energetics, kinetics and binding pathway reconstruction for enzyme-inhibitor complex from high-throughput molecular dynamics simulations // IV Meeting on High Performance Computing in Molecular Simulations, Madrid (Spain), 30th September-1st October 2010.

• (1st Prize-awarded presentation)

  Reliable and accurate prediction of ligand binding by high-throughput molecular dynamics simulations // XVIII Jornades de Biologia Molecular, Barcelona (Spain), 29-30th June 2010.

• (1st Prize-awarded presentation)

  High-throughput all-atom molecular dynamics simulations using distributed computing // 24th Molecular Modeling Workshop, Erlangen (Germany), 15-16th March 2010.

Posters

• Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations // VIII European Workshop in Drug Design, Siena (Italy), 22-28th May 2011.

• A distributed computing system for high-throughput calculations of free energies of binding using molecular dynamics simulations // Expanding the frontiers of molecular dynamics simulations in biology, Barcelona (Spain), 23-25th November 2009.