Structural and dynamical properties of different protonated states of mutant HIV-1 protease complexed with the saquinavir inhibitor studied by molecular dynamics simulations

• Main Authors: Ornjira Aruksakunwong, Kitiyaporn Wittayanarakul, Pornthep Sompornpisut, Vannajan Sanghiran, Vudthichai Parasuk, Supot Hannongbua
• Format: Journal
• Published: 2018
• Subjects: Chemistry; Computer Science; Materials Science
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33750990766&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/61568
• Institution: Chiang Mai University

To understand the basis of drug resistance, particularly of the HIV-1 PR, three molecular dynamics (MD) simulations of HIV-1 PR mutant species, G48V, complexed with saquinavir (SQV) in explicit aqueous solution with three protonation states, diprotonation on Asp25 and Asp25′ (Di-pro) and monoprotona...