Past Events

5th Annual CCP-BioSim Conference: Frontiers of Biomolecular Simulation
From Wednesday 13 September 2017
To Friday 15 September 2017

The annual showcase of the highlights of Biomolecular Simulation methods and applications taking place at the University of Southampton.


Invited Speakers

Dr Lucy Forrest, NIH/NINDS, MD, USA
Prof. Franca Fraternali, King's College London, London, UK.
Prof. Francesco Gervasio, University College London, London, UK
Dr. Bettina Keller, Freie Universität Berlin, Berlin, Germany
Dr. Sylvia McLain, University of Oxford, Oxford, UK
Prof. Vicent Moliner, University Jaume I, Castellon, Spain
Prof. Jean-Philip Piquemal, Sorbonne Université, UPMC, France
Prof. Michele Vendruscolo, University of Cambridge, Cambridge, UK


Key Dates

Conference: September 13 - September 15, 2017
Registration opens: April 10th, 2017
Abstract submission deadline: July 21st, 2017
Final registration deadline: August 15th, 2017


Registration and Further Information

The conference is now full. Registration will open for all participants at 11am on Wednesday 13th September. Lunch will be available from 12.45pm and the conference will start at 1.45pm. The conference will close with lunch at 1.10pm on Friday 15th September.

Location: The conference will be held at the main Highfield campus of Southampton University.

Travel: The University website details how to find the Highfield Campus ( The Unilink bus service ( runs from both Southampton Central and Southampton Airport Parkway railway stations to the Highfield campus.

Speakers: Contributed talks are scheduled for 20 minutes plus 5 minutes for questions. Invited talks are scheduled for 40 minutes plus 10 minutes for questions. Please be ready to check your talk with the conference organisers at the beginning of your session.

Posters: Poster boards will be 2m in width and 1m in height. Posters will be displayed in two sessions.

Poster pitches: Please be prepared to talk for one minute about your poster during the poster pitches. To best advertise your poster, please send us one standard (4:3) ppt(x) slide with your name and poster title, plus images and/or text to the This email address is being protected from spambots. You need JavaScript enabled to view it. email address. Please do not use animation.




Wednesday 13th September

11.00 Registration opens
12.45 Lunch
13.45 Opening remarks

Session Theme: Combining Experiment and Simulation

Session 1

14.00 Michele Vendruscolo “Principles of protein structural ensemble determination”
14.50 Peter Bond “Multiscale Simulations Help Map Flavivirus Fusion Dynamics”
15.15 Emma Sutton “Complementary use of SAXS and MD to determine structure-function relationships of anti-CD32b antibodies”
15.40 Coffee / Tea

Session 2

16.10 Sylvia McLain “The essential role of water in biomolecular function”
17.00 Jordi Juarez-Jimenez “Combining molecular simulations and NMR for the detailed characterisation of protein minor states”
17.25 Eric Lang “Studying computationally the selective binding of a fluorescent dye to de novo designed α-helical barrels”
17.50 Poster pitches part 1 (30 posters)
18.30 Poster session 1 and drinks
20.00 Dinner

Thursday 14th September

Session Theme: Enhanced Sampling

Session 3

9.00 Francesco Gervasio “Investigating allosteric regulation and cryptic pocket formation through enhanced sampling simulations”
9.50 Nicolae-Viorel Buchete “Replica Exchange Molecular Dynamics Simulations of Peptide Folding and Binding Kinetics”
10.15 Hannah Bruce Macdonald “Predicting water networks and ligand binding free energies in proteins using grand canonical Monte Carlo”
10.40 Coffee / Tea

Session 4

11.10 Bettina Keller “Girsanov reweighting for path ensembles and Markov state models”
12.00 Charlie Laughton “CoCo-MD: Enhanced Sampling with Hyperspace Jumps”
12.25 Bogdan Iorga “Towards in silico prediction of β-lactamase-mediated antibiotic resistance using free energy calculations”
12.50 Lunch and lunchtime bytes (Hannes Loeffler and James Gebbie)

Session Theme: Structure, Function, and Assembly of Biomolecules

Session 5

14.00 Lucy Forrest “Using asymmetry to predict protein conformational change”
14.50 Richard Henchman “Entropy of Liquid Mixtures of Flexible Molecules from Computer Simulation”
15.15 Anna Duncan “Nanoscale Protein Interactions Determine the Mesoscale Dynamic Organisation of Biomembranes”
15.40 Coffee / Tea

Session 6

16.10 Franca Fraternali “Unraveling the Good and the Bad in Protein Networks: Functional versus Dysfunctional Interactions”
17.00 Carlo Guardiani “Permeation and selectivity mechanism in NaChBac channel and its mutants”
17.25 Richard Sessions “Atomistic simulations of self-assembled nanocages (SAGEs)”
17.50 Poster pitches part 2 (30 posters)
18.30 Poster session 2 and drinks
20.00 Dinner

Friday 15th September

Session Theme: Reactions and Interactions

Session 7

9.00 Jean-Phillip Piquemal “Scalable polarizable molecular dynamics using Tinker-HP: millions of atoms on thousands of cores”
9.50 Christof Jaeger “Towards Engineering Radical Enzymes - Thermodynamic Reaction Profiling and Mechanistic Insights into QueE”
10.15 Silvia Gómez Coca “A conserved Mg-pinch motif in NTP processing enzymes and its importance in the polarisation of the cleaved phosphate”
10.40 Coffee / Tea

Session 8

11.10 CCPBioSim Showcase – Julien Michel and Chris Woods
11.30 Vicent Moliner “Revealing the origin of enzyme catalysis from computational studies”
12.20 Miguel Soler “Computational design of binders for protein molecular recognition”
12.45 Daniel Cole “Quantum Mechanics Based Potentials for Computer-Aided Drug Design”
13.10 Lunch and depart


Organising Committee

Dr David Huggins (University of Cambridge, UK)
Professor Jonathan Essex (University of Southampton, UK)
Dr Edina Rosta (King's College London, UK)
Dr Marc van der Kamp (University of Bristol, UK)