Thu 10th – Fri 11th November 2016 in Barcelona at the Barcelona biomedical research park (PRBB)
Registration opens: June 2016
Registration closes: 30th of September 2016 (extended deadline)
Workshop dates: 10th-11th November 2016
The aim of this workshop is to learn the latest developments of high-throughput molecular dynamics simulations with practical lectures and real data and to give scientists the opportunity to exchange their experiences. Hands-on session and training will be given using HTMD a powerful programmable environment to prepare, handle, simulate and analyze molecular simulations, and efficient GPU-based MD simulations, and standard protocols to execute numerical experiments. There will be at the end of the workshop a session on applying what you have learned on your data/proteins.
Thanks to our sponsors, two GPUs will be assigned to the best contributed talk and poster and Amazon EC2 will be used during the workshop.
The high arithmetic performance of recent GPUs offers an important technological advance for molecular dynamics simulations but real benefits are only apparent if thousands of simulations are used, i.e. high-throughput. Environments like HTMD are designed to get the scientist to focus on the science and applications, rather than the technicalities. Read more about HTMD.
This workshop is a great opportunity for industrial partners to get an overview of the state-of-the-art in molecular simulations for medicinal chemistry and drug design.
There will be different types of sessions, with ample time for discussion after each one:
- Short talks.
- Poster presentations.
- Theory & hands on sessions. You will need to bring with your own PC. We highly recommend using Linux or Mac OS operating system. SSH and Chrome must be installed on all laptops. For laptops using Windows OS, please install also putty.
- Working on your projects. You can bring your own system file. To optimize the support given to each participant, please, send us a brief description of your system (e.g. pdb reference, number of atoms in the system, system with membrane…) and describe the development you are interested in (file preparation, analysis…) Important: Your data files must be readily downloaded on your own laptop.
Doerr S, Harvey MJ, Noé F, De Fabritiis G. HTMD: High-Throughput Molecular Dynamics for Molecular Discovery. J Chem Theory Comput (2016) 12 (4), pp 1845-1852.