Koushik's paper on accelerating MD simulations is accepted at JCTC

Our most recent work on using Monte Carlo structure reservoirs is accepted at JCTC. This paper shows that you can speed up convergence of a simulation by using a structure reservoir that was generated with a different force field, or even a different sequence variant. This suggests that we can accelerate all-atom MD by using structures generated from other methods, such as predicted structure models, virtual screening poses, and more!

“Exploring the transferability of replica exchange structure reservoirs to accelerate generation of ensembles for alternate Hamiltonians, or protein mutations”, Koushik Kasavajhala and Carlos Simmerling, J. Chem. Theory & Comput., in press