Highly Scalable and Efficient Software for Coarse-Grained Molecular Dynamics - Poster

2020-01-30T03:46:50Z (GMT) by Alex Pak Gregory A. Voth
The Voth Group has pioneered the rigorous design and application of systematic molecular coarse-graining (CG) to study biomolecular, condensed phase, and novel materials systems. For example, we have used simulations to study protein-protein self-assembly, membrane-protein interactions, biomolecular and liquid state charge transport, complex fluids, nanoparticle self-assembly, and charge-mediated energy storage. We are currently developing a software infrastructure to make the processes underlying systematic CG modeling accessible to other researchers and the public. These models are characterized by novel and unique challenges in their parameterization and simulation. By integrating our methods into standard simulation packages, workflow environments, and creating a portal and data depository for accurate models, we aim to make these scientific tools more widely used.


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