tICA-Metadynamics for Identifying Slow Dynamics in Membrane Permeation
M. Oh, G. C. A. da Hora, J. M. J. Swanson
This paper applies tICA-metadynamics to identify slow dynamics in trimethoprim permeation through a multicomponent membrane, improving convergence efficiency and correcting artifacts in collective variables.
bioRxiv · Aug 16, 2023Biophysics