BiophysicsThe Journal of Chemical PhysicsPeer-reviewed
Data-guided Multi-Map variables for ensemble refinement of molecular movies
J. W. Vant, D. Sarkar, E. Streitwieser…·A. Singharoy
This paper introduces a method to refine molecular simulations using data-guided collective variables, showing improved free-energy estimates and structural accuracy compared to existing models.
DOI 10.1063/5.0022433