[P1-2am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[P1-2am-05] FMO-guided structure-based design of darunavir analog against HIV-1 protease

^○Hathaichanok Chuntakaruk¹, Kowit Hengphasatporn⁴, Yasuteru Shigeta⁴, Tanatorn Khotavivattana¹, Chanat Aonbangkhen¹, Vannajan Sanghiran Lee², Phornphimon Maitarad³, Thanyada Rungrotmongkol¹, Supot Hannongbua¹ (1. The Chulalongkorn Univ., 2. The Univ. Malaya, 3. The Shanghai Univ., 4. The Univ. of Tsukuba)

[Lang.] English

Keywords:HIV-1 protease inhibitors, Darunavir, Fragment molecular orbital, Molecular docking, Molecular dynamics simulation