Computing the amino acid specificity of fluctuations in biomolecular systems
Computing the amino acid specificity of fluctuations in biomolecular systems
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DOI：
10.1021/ct050247s
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发表时间：
2006-05-01
影响因子：
5.5
通讯作者：
McCammon, J. A.
中科院分区：
文献类型：
--
作者：
Hamacher, K.;McCammon, J. A.
我们开发了一种新的氨基酸特异性方法来计算蛋白质天然结构周围的空间涨落。我们基于一组测试蛋白质的统计估计，显示了与实验值的一致性和与建立的模型相比性能的提高。我们将新方法应用于HIV-1野生型蛋白水解酶和V82F-I84V突变株，该突变株对蛋白酶抑制剂表现出抗药性。我们进一步展示了该方法如何成功地用于解释突变的耐药性的分子生物物理学。
We developed a new amino acid specific method for the computation of spatial fluctuations of proteins around their native structures. We show the consistency with experimental values and the increased performance in comparison to an established model, based on statistical estimates for a set of test proteins. We apply the new method to HIV-1 protease in its wild-type form and to a V82F-I84V mutant that shows resistance to protease inhibitors. We further show how the method can be successfully used to explain the molecular biophysics of drug resistance of the mutant.