Molecular mechanism of ligand bindings to Zika virus at SAM site

• Main Authors: Liu, Xiao, Zhao, Yang, Zhang, John Z. H.
• Other Authors: School of Materials Science and Engineering
• Format: Article
• Language: English
• Published: 2021
• Subjects: Engineering::Materials; NS5 Methyltransferase; Interaction Entropy
• Online Access: https://hdl.handle.net/10356/150707
• Institution: Nanyang Technological University

We investigated residue-specific binding free energies using computational alanine scanning with interaction entropy method to identify hot-spots and unravel molecular basis in 3 ligand bindings to Zika SAM binding site. This approach allows one to obtain quantitatively residue-specific contribution...