FastContact: rapid estimate of contact and binding free energies
FastContact: rapid estimate of contact and binding free energies
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DOI：
10.1093/bioinformatics/bti322
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发表时间：
2005-05-15
期刊：
影响因子：
5.8
通讯作者：
Zhang, C
中科院分区：
文献类型：
--
作者：
Camacho, CJ;Zhang, C
相互作用自由能是分析蛋白质结合倾向的关键。虽然计算结合自由能的问题仍然是开放的，近似估计已成为非常有用的过滤潜在的结合复合物。我们报告的实施上的结合自由能的快速计算估计的基础上统计确定的去溶剂化接触电位和库仑静电与距离相关的介电常数，并验证在PRotein相互作用实验的关键评估。该申请还报告了快速突出相互作用热点的残基接触自由能。
Interaction free energies are crucial for analyzing binding propensities in proteins. Although the problem of computing binding free energies remains open, approximate estimates have become very useful for filtering potential binding complexes. We report on the implementation of a fast computational estimate of the binding free energy based on a statistically determined desolvation contact potential and Coulomb electrostatics with a distance-dependent dielectric constant, and validated in the Critical Assessment of PRotein Interactions experiment. The application also reports residue contact free energies that rapidly highlight the hotspots of the interaction.