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: Aruksakunwong O., Wittayanarakul K., Sompornpisut P., Sanghiran V., Parasuk V., Hannongbua S.
• Format: Article
• Language: English
• Published: 2014
• Online Access: http://www.scopus.com/inward/record.url?eid=2-s2.0-33750990766&partnerID=40&md5=4f26993b12894302454e6b7293032eed; http://cmuir.cmu.ac.th/handle/6653943832/5059
• 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...