The use of chlorobenzene as a probe molecule in molecular dynamics simulations

• Main Authors: Tan, Yaw Sing, Spring, David R., Abell, Chris, Verma, Chandra
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2015
• Subjects: DRNTU::Science::Biological sciences::Molecular biology
• Online Access: https://hdl.handle.net/10356/106918; http://hdl.handle.net/10220/25192
• Institution: Nanyang Technological University

We map ligand binding sites on protein surfaces in molecular dynamics simulations using chlorobenzene as a probe molecule. The method was validated on four proteins. Two types of affinity maps that identified halogen and hydrophobic binding sites on proteins were obtained. Our method could prove use...