High Throughput Molecular Dynamics Simulations for Drug Discovery

Описание к видео High Throughput Molecular Dynamics Simulations for Drug Discovery

The session will show how MD simulations have become an excellent tool for drug discovery, thanks to the parallelisation of MD codes and the usage of GPU's. The session will be divided into 1h of presentation, with theoretical background of MD simulations and their analysis and example applications in the field of drug discovery, and
session on the set up, preparation and execution of a protein-ligand simulation, as well as the analysis techniques required to extract the thermodynamical and kinetic properties of the system.

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