Advancements in Docking and Molecular Dynamics Simulations Towards Ligand-receptor Interactions and Structure-function Relationships

• Published in: Current topics in medicinal chemistry Vol. 18; no. 20; p. 1755
• Main Authors: Naqvi, Ahmad Abu Turab, Mohammad, Taj, Hasan, Gulam Mustafa, Hassan, Md Imtaiyaz
• Format: Journal Article
• Language: English
• Published: United Arab Emirates 01.01.2018
• Subjects: Docking; GPCR; Drug discovery; Molecular dynamics simulation; Protein-ligand interaction; Structure-function relationships

Protein-ligand interaction is an imperative subject in structure-based drug design and protein function prediction process. Molecular docking is a computational method which predicts the binding of a ligand molecule to the particular receptor. It predicts the binding pose, strength and binding affin...