Big Data framework for Molecular Dynamics

Structure Based Drug Discovery (SBDD) is based on the rational design of small molecules that can lock (activate or inhibit) the active site of the target protein. Realistic models of the protein are necessary to increase the success rate of drug candidates. Molecular Dynamics and coarse-grained molecular simulation methods are a powerful method to build flexible models, but the computational cost and the size of the data is difficult to manage for large projects. We are currently developing new high-scalable data frameworks for simulations, based on non-relational and non-centralized data store systems.