Applications of high-throughput molecular dynamics methods

The project develops the "High Throughput Molecular Dynamics" theme. The availability of ever increasing computing resources, due for example to distributed or dedicated architectures such as Graphical Processing Units (GPU), allows the realization of computational experiments with sampling more and more near to temporal scales of biological interest. At the same time, the amount of data collected and the difficulty in the manual preparation of these experiments (initial conditions, force-fields) impose the development of automatic and reproducible analysis schemes. The research activity, carried out in collaboration with the Computational Biophysics Laboratory of Universitat Pompeu Fabra and Acellera Ltd., aims to develop computational methods and mathematical models (e.g.: Markov models) to support the analysis of drug-discovery experiments "in silico".

Site: https://www.giorginolab.it

Fund(s): BOINC Support for High Throughput Molecular Simulations. DSB.AD003.036. Acellera Ltd.

Members:
Matteo De Rosa
Toni Giorgino (Principal investigator)