Free Energy Calculations from Molecular Simulation: Applications in Life and Medical Sciences

We would like to invite you to participate in our upcoming one-day CompBioMed/BioExcel meeting on Free Energy Calculations from Molecular Simulation on Wednesday 31st May 2017. This event is free to attend ( registration will close on Wednesday May 24th).

In recent years, it has become possible to calculate free energies of various binding processes between compounds and proteins with high levels of accuracy and precision, as well as speed and reliability. This meeting will assess the state of the art, through the participation of leading practitioners from academia and industry who will discuss methods, applications and experimental validation.

alior trader opcje binarne Agenda:
08:30 Registration Opens
09:00 Introduction

För Viagra 100 mg på nätet Session 1: Methodology 1 (Chair: Bert De Groot)
investire 10 euro con opzioni binarie 09:15 Chris Oostenbrink (BOKU, Vienna, Austria):
Robust free-energy calculations from a small number of simulations
الخيارات الثنائية الفوركس إشارات 09:35 Berk Hess (KTH, Stockholm, Sweden)
Optimal sampling along reaction coordinates
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Ensemble-based molecular dynamics: principles and applications
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Schrödinger FEP+: calculating relative binding free energiesin lead optimization
10:35 25 min break

binäre optionen mit paysafecard Session 2: Methodology 2 (Chair: Andrea Townsend-Nicholson)
Köp Atarax 25 mg med visum 11:00 Antonia Mey (University of Edinburgh, United Kingdom)
Current limits of binding free energy calculations
Köp 20 mg Inderal med visum 11:20 Hannah Bruce McDonald (University of Southampton, Southampton, UK)
Predicting water networks and relative ligand binding freeenergies in proteins using grand canonical Monte Carlo
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Predictions of ligand selectivity from absolute binding free energy calculations
binäre optionen magazin 12:00 Alexander Heifetz (Evotec, UK)
Accurate Assessment of Protein-Ligand Interaction Energy in Seconds with Quantum Mechanics
12:20 Lunch como es el sistema de comercio exterior en colombia Session 3: Workflows (Chair: David Wright)
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FESetup: automating relative alchemical free energy simulations
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HTMD: High-throughput molecular dynamics for molecular discovery
iq options à¾ÑÂÂ�%8 14:00 Erik Lindahl (KTH, Stockholm, Sweden)
Efficient high-throughput free energy calculation and parameterization with GROMACS & STaGE
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Large-scale stability and affinity estimates through alchemical freeenergy calculations using pmx.
14:40 25 min break

الخيارات الثنائية الروبوت هيئتها دي ثنائي Session 4: Applications (Chair: Vytautas Gapsys)
إدارة الأموال الخيارات الثنائية 15:05 Philip Fowler (Oxford University Hospitals NHS Foundation Trust, Oxford, UK)
De novo prediction of resistance to trimethoprim in Staphylococcus aureus.
15:25 Daniel Seeliger (Boehringer Ingelheim Pharma Biberach, Ingelheim am Rhein, Germany)
Towards free-energy calculations as routine applications in industrial drug discovery
15:45 Miguel Machuqueiro (University of Lisbon, Lisbon, Portugal)
pKa shifts in protein and membrane binding
16:05 Gary Tresadern (Janssen, Antwerp, Belgium)
Free Energy Perturbation Applied in Drug Discovery at Janssen: Learnings so far…
16:25 10 minute break

16:35 Panel discussion (Chair: Peter Coveney)
Sarah Skerratt (Convergence, UK)
Brad Sherborne (Merck, USA)
Franca Fraternali (King’s College London, UK)
Davide Branduardi (Schrödinger Inc)
Bert de Groot (MPI, Goettingen, Germany)
Erik Lindahl (KTH, Stockholm, Sweden)

17:20 Close

Organising Committee:
Peter Coveney (UCL, London, UK)
Bert de Groot (MPI, Goettingen, Germany)
Vytautas Gapsys (MPI, Goettingen, Germany)
Rossen Apostolov (KTH, Stockholm, Sweden)
David Wright (UCL, London, UK)
Andrea Townsend-Nicholson (UCL, London, UK)

This meeting takes place in Chandler House, 2 Wakefield St, Bloomsbury, London WC1N 1PF, registration will be in Room B02, and the talks will be given in Room G10. So please head to Room B02 in Chandler House.







This workshop is co-funded by BioExcel and CompBioMed, which are themselves funded by the European Union Horizon 2020 program under grant agreements 675728 and 675451

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31 May, 2017

University College London


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