CHEMICAL MONTE CARLO & MOLECULAR DYNAMICS IN DRUG DESIGN: HIV

我们开发了一种计算相对结合自由的方法 5-10个配体与同一蛋白质结合的能量 计算机模拟。我们的化学-蒙特卡罗/分子动力学 计算已被应用于研究一类非核苷 HIV逆转录酶抑制剂(HIV-RT)，并产生游离 能量与实验符合得很好。计算机图形学 实验室图形硬件和MidasPlus软件用于 监视我们的模拟。

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.