Professor Francesco L. Gervasio

Postgraduate Tutor


Francesco Luigi Gervasio is Professor of Chemistry and Structural and Molecular Biology. 

Prof. Gervasio’s research focuses on the development of computational methods to study molecular recognition and large-scale conformational changes in bio-molecules. His multidisciplinary research group consists in 1 PDRA and 4 PhD students and it is supported by EPSRC (EP/M013898/1), BBSRC, Wellcome, A*STAR and EU FP7 (IMI, MC). He has an H-index of 34, a total of 3483 citations and more than 80 publications in high-impact journals, including Cancer Cell, PNAS, JACS, Angew. Chem. Acc. Chem. Res., PRL.

He has worked at UCL since 2013. Before this he was assistant PDRA and assistant professor at ETH Zurich (2002-2009), Leader of the computational biophysics group at the Spanish National Cancer Research Centre in Madrid (2009-2013).

Summary of research group
  The group is concerned with the development of enhanced-sampling methods in atomistic simulations (both semi-empirical and first-principles). FLG crucially contributed to the development of some of the most widely used methods to overcome the time-scale problem (Metadynamics, Parallel-Tempering Metadynamics and path collective variables). These “enhanced-sampling” algorithms are able to efficiently sample conformational changes and molecular recognition in biomolecules computing the associated free energy surfaces (FESs). The methods are widely used across different fields ranging from nanotechnology to biophysics as also shown by the 476 citations that our paper as attracted in the last 7 years.  In 2009 FLG joined the Spanish National Cancer Research institute (CNIO) as the leader of the Computational Biophysics group, where he continued the development of computational methods, including a hybrid structure based coarse-grained method and applied them to study the flexibility of the target as it adapts to the ligand as well as to understand the mode of action of anticancer drugs. What is more, he started a fruitful line of experimental research (NMR, SPR, mutagenesis) to validate the computational predictions. Further information can be found on the Protein Dynamics Research Group
Research highlights
  Understanding the mechanism of action of the first allosteric inhibitor of a receptor tyrosine kinase. The FGFR tyrosine kinase family represents a key target for anti-angiogenic/cancer drug development. In collaboration with Sanofi, Tom Blundell at Cambridge and other groups, we have studied a synthetic compound -SSR- that binds to extracellular sites of multiple FGFRs. Through the use of massive PT-MetaD and PCV simulations, I have discovered a novel ‘druggable’ conformation of the D3 domain that is significantly different from the crystallographic structure. This information has been fundamental to design more potent and less toxic derivatives of SSR, currently in pre-clinical development (published in 2 back to back papers in Cancer Cell).
Research Facilities
  ACS, Eur. Biophys Society
Research interests
  • Biomolecular Simulations
  • Development of enhanced-sampling algorithms 
  • Drug discovery
  • Structural Biology
  • NMR
  • CHEM2301/2304 - Physical Chemistry (Course organizer)
  • CHEM3042 - Concepts in Computational Chemistry
  • CHEM1004/1601 - Introduction to Chemical principles
  • CHEM2302 - Physical Chemistry for Medicinal Chemistry and Life Sciences
  • CHEM3004
  • CHEM901