Congratulations to Bjarne Feddersen for his work on benchmarking umbrella sampling workflows for PMF calculations of membrane permeation! Systematic work that provides guidance on how to approach these to minimise compute resource. @oxfordbiochemistry.bsky.social.
pubs.acs.org/doi/10.1021/...
Umbrella sampling is a powerful tool to investigate the underlying free-energy landscapes that govern the permeation properties of small molecules through complex lipid bilayers. However, obtaining co...
