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

• Main Authors: Vannajan S. Lee, Piyarat Nimmanpipug, Ornjira Aruksakunwong, Siriporn Promsri, Pornthep Sompornpisut, Supot Hannongbua
• 格式: 雜誌
• 出版: 2018
• 主題: Chemistry; Computer Science; Materials Science
• 在線閱讀: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=34548256207&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/60955

Molecular dynamics (MD) simulations of the HIV-1 protease (HIVP) complexed with lead fullerene-based inhibitor (diphenyl C60alcohol) in the three protonated states, unprotonated (Un-), monoprotonated (Mono-), and diprotonated (Di-) states at Asp25 and Asp25′ were performed. As the X-ray structure of...