ART‐RRT: As‐Rigid‐As‐Possible exploration of ligand unbinding pathways

• Published in: Journal of computational chemistry Vol. 39; no. 11; pp. 665 - 678
• Main Authors: Nguyen, Minh Khoa, Jaillet, Léonard, Redon, Stéphane
• Format: Journal Article
• Language: English
• Published: United States Wiley Subscription Services, Inc 30.04.2018; Wiley
• Subjects: ART‐RRT; Computer graphics; Computer Science; dimension reduction; Exploration; ligand unbinding pathway; Ligands; Modeling and Simulation; Morphing; motion planning; motion planning; ART-RRT; dimension reduction; morphing; ligand unbinding pathway

This article proposes a method to efficiently generate approximate ligand unbinding pathways. It combines an efficient tree‐based exploration method with a morphing technique from Computer Graphics for dimensionality reduction. This method is computationally cheap and, unlike many existing approache...