R. P. Wiewiora

This study evaluates the ability of Markov state models (MSMs) to reproduce path-based observables in protein folding, finding they are reliable only when state lifetimes exceed the lag time, and history-augmented MSMs improve reliability.

The paper uses exascale simulations to study SARS-CoV-2 protein dynamics, revealing cryptic epitopes and conformational changes that inform antiviral target design.

This study reveals dynamic conformational landscapes of SETD8 using X-ray structures and molecular simulations, showing how protein dynamics influence catalysis and cancer-associated mutations.

OpenMM 7 enables rapid development of high-performance molecular dynamics algorithms with extensible features that work across hardware types without modifying the core toolkit.