Antiviral drug design: computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs.
Antiviral drug design: computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs.
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DOI：
10.1016/s0960-894x(01)00510-8
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发表时间：
2001-11
影响因子：
2.7
通讯作者：
D. P. Wang;R. Rizzo;J. Tirado-Rives;W. L. Jorgensen
中科院分区：
文献类型：
--
作者：
D. P. Wang;R. Rizzo;J. Tirado-Rives;W. L. Jorgensen
Monte Carlo/free energy perturbation (MC/FEP) calculations were used to evaluate the binding free energy change for HIV-RT/inhibitor complexes upon L100I mutation. Inhibitor size and flexibility adjacent to hydrogen-bonding sites are evident as important considerations for antiviral drug design.
