Data-guided Multi-Map variables for ensemble refinement of molecular movies
J. W. Vant, D. Sarkar, E. Streitwieser, G. Fiorin, R. D. Skeel, J. V. Vermaas, 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.
The Journal of Chemical Physics · Dec 7, 2020Peer-reviewedBiophysics