Computer simulation of amide bond formation in aqueous solution

S.Chalmet; W.Harb; M.F.Ruiz-Lopez

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Computer simulation of amide bond formation in aqueous solution

机译：水溶液中酰胺键形成的计算机模拟

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We report a theoretical study on ester aminolysis reaction mechanisms in aqueous solution.It is believedin general,that the formation of a zwitterionic intermediate plays a key role in the aminolysis process whose rate determining step is the formation or breakdown of such an intermediate,depending on PH.However,the reaction mechanism has been object of some recent experimental controversy.We have investigated the model reaction ammonia + formic acid.Stepwise and concerted processes have been studied.Static and dynamic solvent effects have been analyzed by using a dieledtric continuum model in the first case and molecular dynamics simulations together with the QM/MM method in the second case.The results show that a zwitterionic structures is always formed in the reaction path although its lifetime appears to be quite dependent on solvent dynamics.

机译：我们报道了在水溶液中的酯类氨解反应机理的理论研究。一般认为，两性离子中间体的形成在氨解过程中起关键作用，其速率决定步骤是这种中间体的形成或分解，取决于然而，该反应机理一直是最近一些实验性争论的对象。我们研究了氨+甲酸的模型反应，研究了逐步和协调的过程，并使用二烯连续谱模型分析了静态和动态溶剂效应。结果表明，两性离子结构始终在反应路径中形成，尽管其寿命似乎完全取决于溶剂动力学。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第51期|共8页
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S.Chalmet; W.Harb; M.F.Ruiz-Lopez;
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中图分类物理化学（理论化学）、化学物理学;
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1. Computer simulation of amide bond formation in aqueous solution [J] . S.Chalmet, W.Harb, M.F.Ruiz-Lopez The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第51期

机译：水溶液中酰胺键形成的计算机模拟
2. Hyaluronan: the absence of amide-carboxylate hydrogen bonds and the chain conformation in aqueous solution are incompatible with stable secondary and tertiary structure models [J] . Blundell CD, DeAngelis PL, Almond A The Biochemical Journal . 2006,第3期

机译：透明质酸：水溶液中不存在酰胺-羧酸氢键和链构象与稳定的二级和三级结构模型不相容
3. Hyaluronan: the absence of amide-carboxylate hydrogen bonds and the chain conformation in aqueous solution are incompatible with stable secondary and tertiary structure models [J] . Carles D. BLUNDELL, Paul L. DEANGELIS, Andrew ALMOND The Biochemical Journal . 2006,第3期

机译：透明质酸：水溶液中不存在酰胺-羧酸氢键和链构象与稳定的二级和三级结构模型不相容
4. Computer simulation of structure and mobility of water hydrogen bonds net in aqueous solutions of some chemical compounds [C] . Pavel E. Kuznetsov, Svetlana M. Rogacheva, Era B. Popyhova, Saratov Meeting on Laser Physics and Photonics, Spectroscopy, and Molecular Modeling . 2005

机译：一种化学化合物水溶液中水氢键的结构和流动性的计算机模拟
5. Computer simulation of chemical reactions in aqueous solutions and biological systems [D] . Hwang, Jenn-Kang. 1988

机译：水溶液和生物系统化学反应的计算机模拟
6. Hyaluronan: the absence of amide–carboxylate hydrogen bonds and the chain conformation in aqueous solution are incompatible with stable secondary and tertiary structure models [O] . Charles D. Blundell, Paul L. Deangelis, Andrew Almond 2006

机译：透明质酸：水溶液中不存在酰胺-羧酸氢键和链构象与稳定的二级和三级结构模型不相容
7. Hyaluronan: the absence of amide–carboxylate hydrogen bonds and the chain conformation in aqueous solution are incompatible with stable secondary and tertiary structure models [O] . Blundell, Charles D., Deangelis, Paul L., Almond, Andrew 2006

机译：透明质酸：水溶液中不存在酰胺-羧酸氢键和链构象与稳定的二级和三级结构模型不相容

Computer simulation of amide bond formation in aqueous solution

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