A. Saglam

A Suite of Advanced Tutorials for the WESTPA 2.0 Rare-Events Sampling Software

The paper provides advanced tutorials for WESTPA 2.0, demonstrating new features for rare-events sampling in molecular simulations.

Protein-protein binding pathways and calculations of rate constants using fully continuous explicit solvent simulations

The paper uses weighted ensemble simulations to study protein-protein binding pathways, finding that the encounter complex formation is rate-limiting and identifying key residues and water molecules involved.