Structural analysis of lead fullerene-based inhibitor bound to human immunodeficiency virus type 1 protease in solution from molecular dynamics simulations

• Main Authors: Lee V.S., Nimmanpipug P., Aruksakunwong O., Promsri S., Sompornpisut P., Hannongbua S.
• Format: Article
• Language: English
• Published: 2014
• Online Access: http://www.scopus.com/inward/record.url?eid=2-s2.0-34548256207&partnerID=40&md5=c373368f052f25d96ce787dcc8201bb0; http://www.ncbi.nlm.nih.gov/pubmed/17468026; http://cmuir.cmu.ac.th/handle/6653943832/5199
• Institution: Chiang Mai University

Molecular dynamics (MD) simulations of the HIV-1 protease (HIVP) complexed with lead fullerene-based inhibitor (diphenyl C60 alcohol) in the three protonated states, unprotonated (Un-), monoprotonated (Mono-), and diprotonated (Di-) states at Asp25 and Asp25′ were performed. As the X-ray structure o...