Exploring the Transferability of Replica Exchange Structure Reservoirs to Accelerate Generation of Ensembles for Alternate Hamiltonians or Protein Mutations.

Abstract excerpt

Generating precise ensembles is commonly a prerequisite to understand the energetics of biological processes using Molecular Dynamics (MD) simulations. Previously, we have shown how unweighted reservoirs built from high temperature MD simulations can accelerate convergence of Boltzmann-weighted ensembles by at least 10× with the Reservoir Replica Exchange MD (RREMD) method. Therefore, in this work, we explore...

Topics

Share this publication in a Topic to start or enrich a Post.

• Share to Molecular Dynamics Simulation
• Share to Mutation