BiophysicsbioRxivPreprint
Quantifying the Structural and Energetic Consequences of EXOSC3 S1 Domain Variants from a Comparative Assessment of {lambda}-Dynamics with Two Charge-Changing Perturbation Strategies
Monica P. Barron, H. R. Sagara Wijeratne, Avery M. Runnebohm…·Jonah Z. Vilseck
This study compares two charge-change correction strategies for {lambda}-dynamics free energy calculations, finding that a simplified AC approach is more generalizable than CI for protein mutations.