Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.3c00042
Abstract: The residence time (RT), the time for which a drug remains bound to its biological target, is a critical parameter for drug design. The prediction of this key kinetic property has been proven to be… read more here.
Keywords: time; receptor antagonists; unbinding kinetics; muscarinic receptor ... See more keywords
Predicting Protein-Ligand Binding and Unbinding Kinetics with Biased MD Simulations and Coarse-Graining of Dynamics: Current State and Challenges
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DOI: 10.1021/acs.jcim.3c00151
Abstract: The prediction of drug-target binding and unbinding kinetics that occur on time scales between milliseconds and several hours is a prime challenge for biased molecular dynamics simulation approaches. This Perspective gives a concise summary of… read more here.
Keywords: predicting protein; binding unbinding; unbinding kinetics; current state ... See more keywords
Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.6b12950
Abstract: Understanding the structural and energetic requisites of ligand binding toward its molecular target is of paramount relevance in drug design. In recent years, atomistic free energy calculations have proven to be a valid tool to… read more here.
Keywords: unbinding kinetics; inhibitor; p38 map; map kinase ... See more keywords