The role of weakly polar and H-bonding interactions in the stabilization of the conformers of FGG, WGG, and YGG: An aqueous phase computational study
The role of weakly polar and H-bonding interactions in the stabilization of the conformers of FGG, WGG, and YGG: An aqueous phase computational study
复制标题
DOI：
10.1002/bip.21049
复制
发表时间：
2008-11-01
期刊：
影响因子：
2.9
通讯作者：
Lovas, Sandor
中科院分区：
文献类型：
--
作者：
Csontos, Jozsef;Murphy, Richard F.;Lovas, Sandor
研究了末端保护的n - ac - ph - gly - gly - nhme （FGG）、N-Ac-Trp-Gly-Gly-NHMe （WGG）和N-Ac-Tyr-Gly-Gly-NHMe （YGG）三肽在构象势能表面的分子内相互作用的能量学。为了识别具有代表性的构象，采用了模拟退火分子动力学（MD）和密度泛函理论（DFT）方法。在理论的BH和HLYP/ augg -cc- pvtz能级上计算了相互作用能。在全局极小值中，。在FGG、WGG和YGG中，分别有10%、31%和10%的稳定能来自弱极性相互作用。在突出的情况下，FGG、WGG和YGG中分别有46%、62916和46%的稳定能来自弱极性相互作用。油的平均、弱极性相互作用分别占FGG、WGG和YGG构象稳定能的15%、34%和9%，因此，弱极性相互作用可以使油对蛋白质的结构和功能做出重要的能量贡献。(c) 2008 Wiley期刊有限公司
The energetics of intramolecular interactions on the conformational potential energy surface of the terminally protected N-Ac-Phe-Gly-Gly-NHMe (FGG), N-Ac-Trp-Gly-Gly-NHMe (WGG), and N-Ac-Tyr-Gly-Gly-NHMe (YGG) tripeptides was investigated. To identify the representative conformations, simulated annealing molecular dynamics (MD) and density functional theory (DFT) methods were used. The interaction energies were calculated at the BH and HLYP/aug-cc-pVTZ level of theory. In the global minima,.10%, 31 %, and 10% of the stabilization energy come from weakly polar interactions, respectively, in FGG, WGG, and YGG. In the prominent cases 46%, 62916, and 46% of the stabilization energy is from the weakly polar interactions, respectively, in FGG, WGG, and YGG. Oil average, weakly polar interactions account for 15%, 34%, and 9% of the stabilization energies of the FGG, WGG, and YGG conformers, respectively Thus, weakly polar interactions can make oil important energetic contribution to protein structure and function. (c) 2008 Wiley Periodicals, Inc.