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 (

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


  • 20/12/2001 PhD in Chemistry, Università degli studi di Firenze, Italy
  • 18/03/1997 Master in Chemistry, Università degli studi di Firenze, Italy

Ladislav Hovan

PhD student

Ladislav is a theoretical chemist by training, who now likes to apply his coding skills to biophysical problems. He joined the lab in 2015 after finishing his degree in natural sciences at the University of Cambridge. His main research project involves looking at the effects of a point mutation in the PQBP1 protein, which causes the Golabi-Ito-Hall syndrome. He has spent two years in Singapore at the Mechanobiology Institute on an ARAP programme, where he also learned some wet lab skills including how to use magnetic tweezers to manipulate single proteins. Other research topics include improvements to the path collective variables and a study of interactions between talin and integrin. Most recently, he has been trying to learn Chinese.


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Yiannis Galdadas

PhD student

After a traineeship on MD simulations and computer-aided drug design at the BRFAA in Athens and on biochemical analysis techniques at a general hospital, Yiannis joined the lab hoping that he will manage to shed some light on the molecular mechanisms underlying clinically-identified activating mutations on EGFR and the resulting effect of these mutations on the sensitivity of the receptor against FDA approved tyrosine kinase inhibitors.


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Dominykas Lukauskis

After graduating from the University of Oxford with a Masters in Biochemistry, Dom has joined the Gervasio lab to further work on enhanced sampling methods to characterize how drug-like molecules bind to proteins. During his PhD, he hopes to explore how organic molecules bind to cryptic sites, how multiple binding poses influence the binding of a ligand to a protein and how those ligands can be further op
optimised to achieve higher affinity.


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Maurice Karrenbrock

Maurice studied chemistry and physical chemistry at the University of Florence in Italy. In the meantime, through books, courses at CINECA (Italy), and online courses, he taught himself how to code, which made him discover his passion for scientific programming.
He joined Gervaio’s group in Geneva (Switzerland) as a PhD student at the end of 2020 to combine his love for computational chemistry with his interest in programming. His aim is to use, develop, and automate methods to calculate the binding free energies of protein-ligand systems.


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Rhys Evans

PhD student

Rhys is a physicist by trade but has decided to apply his skills to the study of the self-assembly of small peptides. Early in his life, Rhys was diagnosed with a strong preference for interdisciplinary science, something which even many years of structured education were unable to cure. He graduated from a Masters degree in Natural Sciences from UCL in 2017, during which he specialised in Particle Physics and Physical Chemistry. Now, Rhys works closely with other members of the UCL Chemistry Department to improve and refine a drug-delivery system using self-assembled polypeptide vesicles, mimicking the properties and action of viruses. As the youngest PhD of the group, Rhys still has many years of study ahead of him, which may just give him chance to learn all the acronyms he will need to know in his new life as a biophysicist.


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