Application of molecular dynamics simulations in the study of protein-ligand interactions

• Main Author: Duan, Rui
• Other Authors: Zhang Dawei
• Format: Theses and Dissertations
• Language: English
• Published: 2016
• Subjects: DRNTU::Science::Chemistry::Physical chemistry; DRNTU::Science::Biological sciences::Biochemistry
• Online Access: https://hdl.handle.net/10356/67890
• Institution: Nanyang Technological University

Molecular dynamics (MD) simulation is a fundamental approach to allow researchers to study the molecular interactions of protein-ligand binding via the dynamics of protein-ligand complexes at atomic level. It can be observed precisely the motion of atoms and interactions involved in receptor and lig...