Molecular and electronic properties of HIV-1 protease inhibitor C<inf>60</inf>derivatives as studied by the ONIOM method

• Main Authors: Siriporn Promsri, Parawan Chuichay, Vannajan Sanghiran, Vudhichai Parasuk, Supot Hannongbua
• 格式: 雜誌
• 出版: 2018
• 主題: Biochemistry, Genetics and Molecular Biology; Chemistry; Physics and Astronomy
• 在線閱讀: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=13944283878&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/62114
• 機構: Chiang Mai University

Quantum chemical methods were performed to study the structure and electronic properties of a series of C60derivatives. The integrated, ONIOM molecular orbital method was applied to optimize the structure of all compounds while the DFT/B3LYP 6-31G(d) calculations were performed to examine molecular...