P. G. Bolhuis

The paper uses path sampling simulations to show that the Q61L mutation in KRas restricts its dynamic transitions, favoring rigid states over flexible ones, which may inform therapeutic strategies.

The paper investigates the dissociation mechanisms of β-lactoglobulin dimers using transition path sampling, revealing solvent's role through detailed analysis of hydration water dynamics and transition states.

This paper introduces theoretical developments in the OpenPathSampling framework for path sampling simulations, focusing on path ensemble construction and Monte Carlo procedure customization.

The paper introduces OpenPathSampling, a Python framework for path sampling simulations, providing tools for various transition path sampling methods and demonstrating their application to benchmark problems.