BiophysicsbioRxivPreprint
Structure-Kinetics Relationships of Opioids from Metadynamics and Machine Learning
P. Mahinthichaichan, R. Liu, Q. N. Vo…·J. Shen
This paper estimates opioid residence times using metadynamics and develops a machine learning approach to analyze kinetic impacts of substituents on opioid binding to the mu-opioid receptor.
DOI 10.1101/2023.03.06.531338