Application of site-identification by ligand competitive saturation in computer-aided drug design

Site Identification by Ligand Competitive Saturation (SILCS) is a molecular simulation approach that uses diverse small solutes in aqueous solution to obtain functional group affinity patterns of a protein or other macromolecule. This involves employing a combined Grand Canonical Monte Carlo (GCMC)-...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	New journal of chemistry 2022-01, Vol.46 (3), p.919-932
Hauptverfasser:	Goel, Himanshu, Hazel, Anthony, Yu, Wenbo, Jo, Sunhwan, MacKerell, Alexander D
Format:	Artikel
Sprache:	eng
Schlagworte:	Affinity Aqueous solutions Binding CAD Computer aided design Free energy Functional groups Ligands Molecular dynamics Monoclonal antibodies Optimization Proteins Saturation
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!