Intramolecular Proton Transfer of Glycine in Aqueous Solution Using Quantum Mechanics-Molecular Mechanics Simulations

Inaki Tunon; Estanislao Silla; Claude Millot; Marilia T. C. Martins-Costa; Manuel F. Ruiz-Lopez

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Intramolecular Proton Transfer of Glycine in Aqueous Solution Using Quantum Mechanics-Molecular Mechanics Simulations

机译：甘氨酸在水溶液中的分子内质子转移的量子力学-分子力学模拟

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Molecular dynamics simulations within the density functional-molecular mechanics approach are used to investigate amino acid chemistry in aqueous solution. Equilibrium solvation effects are studied in both the neutral and zwitterionic forms of the glycine. Dynamic solvent effects on amino acid reactions in water are illustrated through the simulation of the fast conversion of neutral glycine to its zwitterionic form. The different factors contributing to the intramolecular proton transfer are analyzed from a dynamic point of view.

机译：密度泛函分子力学方法内的分子动力学模拟用于研究水溶液中的氨基酸化学。研究了甘氨酸的中性和两性离子形式的平衡溶剂化作用。通过模拟中性甘氨酸快速转化为其两性离子形式，说明了溶剂对水中氨基酸反应的动态影响。从动态的角度分析了促成分子内质子转移的不同因素。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第45期|共6页
作者
Inaki Tunon; Estanislao Silla; Claude Millot; Marilia T. C. Martins-Costa; Manuel F. Ruiz-Lopez;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Intramolecular Proton Transfer of Glycine in Aqueous Solution Using Quantum Mechanics-Molecular Mechanics Simulations [J] . Inaki Tunon, Estanislao Silla, Claude Millot, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第45期

机译：甘氨酸在水溶液中的分子内质子转移的量子力学-分子力学模拟
2. Modeling #beta#-Lactam Interactions in Aqueous Solution through Combined Quantum Mechanics-Molecular Mechanics Methods [J] . Jesus Pitarch, Juan-Luis Pascual-Ahuir, Estanislao Silla, Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 1999,第13期

机译：通过结合量子力学-分子力学方法对水溶液中的＃beta＃-内酰胺相互作用进行建模
3. Theoretical analysis of salt effect on intramolecular proton transfer reaction of glycine in aqueous NaCl solution [J] . Kasai Yukako, Yoshida Norio, Nakano Haruyuki Journal of Molecular Liquids . 2014,第Pta1期

机译：盐对NaCl水溶液中甘氨酸分子内质子转移反应影响的理论分析
4. Influence of the Environment on Reaction Dynamics: Excited State Intramolecular Proton Transfer in the Gas Phase and in Solution [C] . International conference on ultrafast phenomena . 2009

机译：环境对反应动力学的影响：气相和溶液中激发态分子内质子转移
5. Development of a hybrid quantum mechanics-molecular mechanics model for predicting solvent effects. [D] . Pearl, Greg Martin. 1998

机译：预测溶剂效应的混合量子力学-分子力学模型的开发。
6. Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations [O] . Juliana Murillo-López, Kirill Zinovjev, Humberto Pereira, 2019

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7. A quantum mechanics-molecular mechanics study of dissociative electron transfer : The methylchloride radical anion in aqueous solution [O] . Soriano, Alejandro, Silla Santos, Estanislao, Tuñon Garcia de Vicuña, Ignacio Nilo 2002

机译：解离电子转移的量子力学-分子力学研究：水溶液中的甲基氯自由基阴离子
8. The Dielectric Relaxation Spectra of Water, Ice, and Aqueous Solutions and Their Interpretation. Viii. Transfer of Protons Through 'Pure' Ice I(H) Single Crystals. I. Polarization Spectra of Ice I(H). Ii. Molecular Models for Polarization and Conduction. Iii. Extrinsic- Versus Intrinsic Polarization; Surface- Versus Volume Conduction [R] . von Hippel, A. R., Knoll, D. B., Maidique, M. A., 1970

机译：水，冰和水溶液的介电弛豫谱及其解释。八。通过'纯'冰I（H）单晶转移质子。 I.冰I（H）的偏振光谱。二。极化和传导的分子模型。三。外在与内在极化;表面与体积传导

Intramolecular Proton Transfer of Glycine in Aqueous Solution Using Quantum Mechanics-Molecular Mechanics Simulations

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