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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Vydané v:	The Journal of chemical physics Ročník 158; číslo 19
Hlavní autori:	Bandyopadhyay, Satyabrata, Mondal, Jagannath
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 21.05.2023
Predmet:	Ligands Molecular Dynamics Simulation Neural Networks, Computer Protein Binding Proteins - chemistry
ISSN:	1089-7690, 1089-7690
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