Identification of important residues by computational alanine scanning analysis of interaction mechanisms of scFv Anti-p17 complexes based on molecular dynamics simulations

• Main Authors: Panthip Tue-Ngeun, Piyarat Nimmanpipug, Narin Lawan, Sawitree Nangola, Chatchai Tayapiwatana, Vannajan Sanghiran Lee
• Format: Journal
• Published: 2018
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84903172408&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/44977
• Institution: Chiang Mai University

Molecular dynamics simulation (MD) coupled with molecular mechanics generalized Born surface area (MM-GBSA) method were performed to probe the binding mechanisms of single chain Fv fragment with p17 epitopes of HIV-1 protease (scFv anti-p17). The results show that van der Waals and electrostatic ene...