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VIRTUAL MEETING – 3rd February 2022

sorry this event is now complete but you can find the webinars/ presentations in the members hub


The APS Emerging Technologies Focus Group, is pleased to announce their webinar which will offer plenty of opportunities for discussions. This meeting will bring together expert speakers from academia and industry and will include a talk from a junior researcher and a talk from a senior researcher from industry or academia.

Who should attend

This meeting is ideally suited for PhD Candidates, Academics, Industrialists, Specialist Technology Providers, and Regulatory Personnel. Overall, the content of this special series has been carefully crafted to complement the existing APS portfolio and the Emerging Technologies Focus Group hot topics.

Speakers and Chairs

Prof Francesco Luigi Gervasio, Professor of Pharmaceutical Sciences at University of Geneva & Professor of Chemistry at University College London

Ms Kamolrat Somboon, Ph.D. Student at University of Southampton


3 February 2022 at 1300 hours GMT/1400 hours CET.

In Silico Modelling

Kamolrat Somboon

Field of Work:

I use computational simulations to study the structure, function, and dynamics of biomolecular systems at the molecular level. I aim to understand bacterial cell envelopes and especially their membrane proteins.


University of Southampton, Southampton, UK

Ph.D. Candidate, Department of Chemistry Research Advisor: Prof. Syma Khalid

Kasetsart University, Bangkok, Thailand

M.Sc. (Chemistry)
Research Advisor: Assoc. Prof. Prapasiri Pongprayoon

Kasetsart University, Bangkok, Thailand

B.Sc. (Chemistry, First class honor)
Research Advisor: Assoc. Prof. Prapasiri Pongprayoon

Awards and Honors:

  • First Place Poster Award, 1st PGR Chemistry E-conference, University of Southampton
  • The Royal Thai Government Fellowship for undergraduate and PhD study through the Development and Promotion of Science and Technology Talents Projects (DPST)

Research and Experience:

Graduate Research
Dissertation Title: Computational Simulations Reveal Substrate Translocation Pathway through Transporters

Undergraduate and master’s degree Research
Thesis Title: Probing the Binding Affinities of Imipenem and Ertapenem for Outer Membrane Carboxylate Channel (OccD1) from P. aeruginosa Simulation Studies

Francesco Luigi Gervasio (FLG)

OrcID: https://orcid.org/0000-0003-4831-5039 https://scholar.google.com/citations?user=RXTcXZUAAAAJ
Web: www.gervasiolab.com

FLG is currently Professor of pharmaceutical sciences at University of Geneva Chemistry, Professor of Chemistry and Professor of Structural and Molecular Biology at University College London.

FLG got his PhD in Chemistry from University of Firenze, Italy at the end of 2001. He then joined the group of Prof. Parrinello at ETH Zurich first as a postdoc and the as Oberassistent (2002-2009).
At ETHZ he focused on the time-scale problem of molecular dynamics simulations and the calculation of free energies associated to complex biological events, contributing to the development of methods such as Metadynamics, Parallel-Tempering Metadynamics (PT- MetaD) and the path-like collective variables method (PCV).

In 2009 he joined the Spanish National Cancer Research Center in Madrid- Spain as the leader of the Biophysics group. There he continued the development of computational methods, including a method to predict binding kinetics (PRL 2013). He also combined simulations with NMR experiments to better understand the mode of action of cancer-causing mutations and allosteric drugs.

In 2013 he joined University College London as full professor. Research highlights from this period include the development of a method to predict previously unknown cryptic binding pocket, which was used to design allosteric modulators of FGFR (Cancer Cell, JACS 2016); the development of a computational approach combining evolutionary principles with a physics- based coarse-grained model to predict protein structure and dynamics (PNAS 2015); the clarification of an unexpected moonlighting activity by Glutamine Synthetase (Nature 2018). In 2020 FLG also joined the University of Geneva as full professor of Pharmaceutical Sciences (while retaining his Chair at UCL).

The current research focus of the group is the development of simulations-based methods to understand the regulation of drug targets and design new therapeutic agents. In this context, the group used enhanced sampling simulations to clarify the activation mechanism of the glucagon receptor (PNAS 2020) and the effect of oncogenic mutations on the dynamics of EGFR (ELife 2021).

FLG is the editor in chief of Frontiers in Biological Modeling and Simulation; director of CECAM JC Maxwell node and a member of the Faculty of 1000.

He has an h-index of 49, more than 9300 citations (Google Scholar) and more than 120 peer- reviewed publications, including several in leading journals such as Nature, Cancer Cell, Chem. Rev., Acc. Chem. Res., Rep. Prog. Phys, Sci. Adv., Nat. Comm., Proc. Nat. Acad. USA, J. Am. Chem. Soc., Angew. Chem. and Phys. Rev. Lett. FLG organized several international conferences, workshops and tutorials on allosteric regulation and biomolecular simulations.

His research group is supported by the Swiss National Science Foundation, EU Horizon Europe and EPSRC. He actively collaborates with AstraZeneca, J&J and UCB.