Haliloglu Turkan, Erman Burak
Polymer Research Center, Bogazici University, Bebek, Istanbul, Turkey.
Phys Rev Lett. 2009 Feb 27;102(8):088103. doi: 10.1103/PhysRevLett.102.088103.
The Gaussian network model is used to derive the correlations between energy and residue fluctuations in native proteins. Residues are identified that respond strongly to energy fluctuations and that display correlations with the remaining residues of the protein at the highest modes. We postulate that these residues are located at specific sites for drug binding. We test the validity of this postulate on a data set of 33 structurally distinct proteins in the unbound state. Detailed results are presented for drug binding to the HIV protease.
高斯网络模型用于推导天然蛋白质中能量与残基波动之间的相关性。识别出对能量波动有强烈响应且在最高模式下与蛋白质其余残基显示相关性的残基。我们假设这些残基位于药物结合的特定位点。我们在一组33种处于未结合状态的结构不同的蛋白质数据集上测试了这一假设的有效性。给出了药物与HIV蛋白酶结合的详细结果。
