A deep encoder-decoder framework for identifying distinct ligand binding pathways

The pathway(s) that a ligand would adopt en route to its trajectory to the native pocket of the receptor protein act as a key determinant of its biological activity. While Molecular Dynamics (MD) simulations have emerged as the method of choice for modeling protein-ligand binding events, the high di...

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Bibliographic Details

Published in:	The Journal of chemical physics Vol. 158; no. 19
Main Authors:	Bandyopadhyay, Satyabrata, Mondal, Jagannath
Format:	Journal Article
Language:	English
Published:	United States 21.05.2023
Subjects:	Ligands Molecular Dynamics Simulation Neural Networks, Computer Protein Binding Proteins - chemistry
ISSN:	1089-7690, 1089-7690
Online Access:	Get more information
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