Computing Rates and Understanding Unbinding Mechanisms in Host-Guest Systems.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01075
Abstract: The long time scale associated with ligand residence times renders their computation challenging. Therefore, the influence of factors like solvation and steric hindrance on residence times is not fully understood. Here, we demonstrate in a… read more here.
Keywords: understanding unbinding; guest systems; host guest; residence times ... See more keywords