CHEMICAL MONTE CARLO & MOLECULAR DYNAMICS IN DRUG DESIGN: HIV

化学蒙特卡罗

• 批准号: 6456703
• 负责人: MATS ERIKSSON
• 金额: $ 27.32万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-07-01 至 2003-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6456703
• 关键词: biological products; biomedical resource; model design /development; proteins

We have developed a method to calculate relative binding free energies for 5-10 ligands binding to the same protein from a single computer simulation. Our chemical-Monte Carlo/Molecular Dynamics calculations have been applied to study a family of nonnucleoside inhibitors of HIV reverse transcriptase (HIV-RT), and yielded free energies in good agreement with experiment. The Computer Graphics Laboratory graphics hardware and MidasPlus software are used to monitor our simulations.

我们发展了一种计算相对自由结合的方法 5-10个配体与同一蛋白质结合的能量， 计算机仿真 我们的化学-蒙特卡罗/分子动力学 计算已被应用于研究一个家庭的非核苷 HIV逆转录酶（HIV-RT）抑制剂，并产生游离 能量与实验结果一致。 计算机图形 实验室图形硬件和MidasPlus软件用于 监控我们的模拟