Víctor Guallar

Barcelona Supercomputing Center - Centro Nacional de Supercomputación (BSC - CNS)

Life & Medical Sciences

Studied as an undergraduate at the Autonomous University of Barcelona (Spain), major in Chemistry, followed by a joined PhD in physical chemistry at UC Berkeley and Autonomous University of Barcelona, with Professors Josep M. Lluch, Miquel Moreno and William H Miller (November 1999 thesis defense). Then Prof Guallar moved to NYC for a postdoc (2000-2003) at Columbia University with Prof. Richard Friesner. After NYC, he got a teanured position as an assistant Professor at Washington University in St. Louis, School of Medicine, Biochemistry & Molecular Biophysics (2003-2006). In 2006 he was appointed ICREA Research Professor in the Life Science Department at the Barcelona Supercomputing Center (BSC).

Research interests

In the Electronic and Atomic Protein Modeling (EAPM) laboratory at BSC we are devoted to the development and application of computational algorithms in molecular modeling. Using different techniques including Monte Carlo simulations on classical force fields and mixed quantum mechanics/molecular mechanics (QM/MM) methods, we face different biophysical and biochemical studies:

* Biochemical characterization and engineering of enzymes.  We are developing novel computational approaches to improve enzymatic performance in industrial and biomedical applications.

* Biophysical software development for studying protein-ligand interactions. This projects involve mainly the development of our code PELE (awarded with an ERC Advanced grant) and of different applied studies on drug design projects.

* Efficient human-computer interplay. Using additional techniques such as visualization and user experience, we are working on designeng and developing optimal graphical user interfaces for an interactive and rich human-modeling)software) experience.

Selected publications

– Acebes A, Fernandez-Fueyo E, Monza E, Lucas MF, Almendral D, Ruiz-Duenas FJ, Lund H, Martinez AT & Guallar V 2016, ‘Rational Enzyme Engineering Through Biophysical and Biochemical Modeling’, Acs Catalysis, 6, 3, 1624 – 1629.

– Hosseini A, Alibes A, Noguera-Julian M, Gil V, Paredes R, Soliva R, Orozco M & Guallar V 2016, ‘Computational Prediction of HIV-1 Resistance to Protease Inhibitors’, Journal Of Chemical Information And Modeling, 56, 5, 915 – 923.

– Pardo I, Santiago G, Gentili P, Lucas F, Monza E, Medrano FJ, Galli C, Martínez AT, Guallar V & Camarero S 2016, ‘Re-designing the substrate binding pocket of laccase for enhanced oxidation of sinapic acid’, Catalysis Science & Technology, 6, 11, 3900 – 3910.

– Santiago G, de Salas F, Lucas MF, Monza E, Acebes S, Martinez AT, Camarero S & Guallar V 2016, ‘Computer-Aided Laccase Engineering: Toward Biological Oxidation of Arylamines’, Acs Catalysis, 6, 8, 5415 – 5423.

– Gil VA, Lecina D, Grebner C & Guallar V 2016, ‘Enhancing backbone sampling in Monte Carlo simulations using internal coordinates normal mode analysis’, Bioorganic & Medicinal Chemistry, 24, 20, 4855 – 4866.

Selected research activities

  • Three PhD students, Israel Cabeza de Vaca, Sandra Acebes and Emanuele Monza  have been awarded with their PhD degree along 2016.
  • Several invited Conferences and WorkShops in 2015
  • Co-funded Nostrum Biodiscovery, the first spin-off from the Barcelona Supercomputer Center