Functional dynamics of hydrolytic enzymes

机译：水解酶的功能动力学

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One of important stages of the substrate bond breaking in the active site (AS) of α-chymotrypsin (ACT) is considered. Three tasks are solved by methods of quantum mechanics and stochastic molecular dynamics: the loosening of peptide bond of a substrate attacked by O~- ion of Ser195 of catalytic group; the opportunity of increase of a peptide bond (PB) breaking probability; the increase of this probability related to nonlinear interacting modes (or Fermi resonance (FR)) of oscillations of group N-H in PB. It is shown also that the splitting of vibrational levels Amide A and Amide B in a spectrum of an amide group pays off due to FR.

机译：考虑了在α-胰凝乳蛋白酶（ACT）的活性位点（AS）中底物键断裂的重要阶段之一。通过量子力学和随机分子动力学方法解决了三个任务：催化基团Ser195的O-离子攻击底物的肽键的松动；增加肽键断裂概率的机会；这种可能性的增加与PB中N-H组振荡的非线性相互作用模式（或费米共振（FR））有关。还显示出，由于FR，振动水平酰胺A和酰胺B在酰胺基团的光谱中的分离得到了回报。

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来源
《Conference on Optical Technologies in Biophysics and Medicine IV; Oct 1-4, 2002; Saratov, Russia》|2002年|p.16-26|共11页
会议地点 Saratov(RU);Saratov(RU);Saratov(RU);Saratov(RU);Saratov(RU)
作者
Alexey V. Kargovsky; Olga P. Khodjer; Yury M. Romanovsky Physics;
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作者单位

Department, Moscow State University, Moscow, Russia;

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会议组织
原文格式 PDF
正文语种 eng
中图分类基础医学;
关键词
spectroscopy of proteins; stochastic dynamics; hydrolytic enzymes; α-chymotrypsin; active site; peptide bond breaking; amide group spectra; fermi resonance;

机译：蛋白质光谱；随机动力学；水解酶；α-胰凝乳蛋白酶；活性位点；肽键断裂；酰胺基团谱；费米共振;

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Functional dynamics of hydrolytic enzymes

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