https://quizartinibchemical.co....m/preserving-private
Molecular dynamics simulations are a prevalent approach for probing solute movement across biological membranes. To ascertain the potential of mean force (PMF) related to solute permeation, enhanced sampling methods like umbrella sampling (US) are frequently employed. For substantial drug-like permeants, the pursuit of converged PMFs is fraught with difficulties, often requiring simulation times that extend for an unacceptable
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