Ligand-Dependent Conformational Transitions in Molecular Dynamics Trajectories of GPCRs Revealed by a New Machine Learning Rare Event Detection Protocol

Ligand-Dependent Conformational Transitions in Molecular Dynamics Trajectories of GPCRs Revealed by a New Machine Learning Rare Event Detection Protocol

Central among the tools and approaches used for ligand discovery and design are Molecular Dynamics (MD) simulations, which follow the dynamic changes in molecular structure in response to the environmental condition, interactions with other proteins, and the effects of ligand binding. The need for,...

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Bibliographic Details
Main Authors: Ambrose Plante, Harel Weinstein
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:Molecules
Subjects:
ligand-induced GPCR structure and dynamics
function-related conformational transitions
pharmacological efficacy
serotonin 5-HT<sub>2A</sub>R receptor
inverse agonist
functional selectivity
Online Access:https://www.mdpi.com/1420-3049/26/10/3059

Internet

https://www.mdpi.com/1420-3049/26/10/3059

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