Francesco Luigi Gervasio
Group Leader, PhD
Prof. Francesco Luigi Gervasio is the Professor of Chemistry, Professor of Structural and Molecular Biology, Chair of Biomolecular Modelling and the Graduate Tutor, University College London. His multidisciplinary research spans computational chemistry, computational biophysics, structural biology, bioinformatics and drug discovery and focusses on the development of computational methods to study conformational changes and molecular recognition in biomolecules. While he was at ETH Zurich (2002-2009), he crucially contributed to the development of 3 widely used methods for overcoming the timescale problem of classical and first-principles molecular dynamics simulations and compute free energy surfaces: metadynamics, parallel-tempering metadynamics and the path-like collective variables method. These “enhanced-sampling” algorithms can efficiently sample complex events in biomolecules computing the associated free energy surfaces. He contributed to establishing and developing the widely used PLUMED plug-in for free energy calculations (www.plumed.org).
As the leader of the Computational Biophysics group at the Spanish National Cancer Research Centre (2009-2013) and more recently as a professor at UCL, he continued the development of computational methods, including a combined path sampling/metadynamics method (TS-PPTIS) to compute binding and folding kinetics. He also combined the simulations with experiments (NMR) to better understand the mode of action of cancer-causing mutations and allosteric drugs. A highlight, published in 2 back-to-back paper in Cancer Cell, was the prediction of a previously unknown cryptic binding pocket on an extracellular domain of fibroblast growth factor receptor (FGFR) by enhanced-sampling molecular simulations. Other highlights were the development of the first computational approach combining evolutionary principles with a physics-based coarse-grained model to predict protein structure and dynamics and the discovery of a novel and unexpected molecular activity for glutamine synthetase (published in Nature).
Current Positions
- Since 02/2013 Professor (full professor), Chemistry Department, University College London (UCL), UK
- Since 02/2013 Professor (full professor), Research Department of Molecular and Structural Biology, UCL, UK
- Since 2016 Graduate Tutor, Chemistry Department, UCL, UK
- Since 2017 Chief Editor, Frontiers in Biomolecular Modeling and Simulations
Previous Positions
- 2/2009-6/2013 Group leader, Spanish National Cancer Research Centre (CNIO), Madrid, Spain
- 2/2006-2/2009 Assistant Professor (Ober-assistant), Chemistry and Appl. Biosciences, ETH Zurich, CH
- 2/2004-2/2006 Post-doctoral Research Assistant, Chemistry and Applied Biosciences, ETH Zurich, CH
- 2/2002-2/2004 Junior Scientist, Swiss National Supercomputing Center (CSCS), Manno, Switzerland
Institutional Responsibilities
- 2016-present Member of the Extended Management Workgroup – Chemistry Department UCL, UK
- 2016-present UCL representative of the JC Maxwell CECAM Node
- 2016-present Consultant for UCB pharma and EVOTEC, UK
- 2011-2013 Member of the Scientific Committee – CNIO, Spain
- 2010-2012 Visiting Associate Professor – University of Cagliari, Italy
- 2000-2001 Visiting Scientist – International School for Advanced Studies, Trieste, Italy
Other Appointments and Management of Research Networks
- Member of the Management Committee (UCL representative), JC Maxwell CECAM node
- Member of the Management Committee, Collaborative Computational Project for Biomolecular Simulation (CCPBioSim), UK
Education
- 20/12/2001 PhD in Chemistry, Università degli studi di Firenze, Italy
- 18/03/1997 Master in Chemistry, Università degli studi di Firenze, Italy