Abeemσπ fluctuating charge force field applied to alanine dipeptide and alanine dipeptide-water systems

Liu C.; Zhao D.-X.; Yang Z.-Z.

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Abeemσπ fluctuating charge force field applied to alanine dipeptide and alanine dipeptide-water systems

机译：Abeemσπ波动电荷力场应用于丙氨酸二肽和丙氨酸二肽-水系统

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Atom-bond electronegativity equalization method at σπ level fused into molecular mechanics (ABEEMσπ/MM) divides the bond regions into σ and π bond regions on the basis of previous ABEEM/MM. It may suitably reflect intramolecular and intermolecular interaction and polarization. The fitting function κ_(H-bond) in the hydrogen bond (HB) interaction region increases the capability of ABEEMσπ/MM to simulate the hydration. Hydration of alanine dipeptide (AD) in aqueous solution is determined by the intramolecular and intermolecular HBs and the competition among the molecular packing effects. The acceptor molecule in HB complex contains at least one pair of lone pair electrons, sometimes contains π bonds, whose orientations directly effect the orientation of HBs. Therefore, ABEEMσπ/MM has obviously predominance to discuss the AD and ADwater systems, which contain many lone pair electrons, π bonds, and abundant HB nets. Properties of six AD conformers, clusters AD+(H_2O) _(1-4) obtained from ABEEMσπ/MM agree well with the results of experiments, ab initio and other force fields. Structural and dynamical properties of the hydration water molecules have just embodied that the ABEEMσπ/MM gives correct hydration description relative to other force fields.

机译：结合到分子力学中的σπ级原子键电负性均衡方法（ABEEMσπ/ MM）在先前的ABEEM / MM基础上将键区分为σ键区和π键区。它可以适当地反映分子内和分子间的相互作用和极化。氢键（HB）相互作用区域中的拟合函数κ_（H键）提高了ABEEMσπ/ MM模拟水合的能力。丙氨酸二肽（AD）在水溶液中的水合取决于分子内和分子间HBs以及分子堆积效应之间的竞争。 HB复合物中的受体分子包含至少一对孤对电子，有时包含π键，其取向直接影响HBs的取向。因此，ABEEMσπ/ MM显然是讨论AD和ADwater系统的重要对象，该系统包含许多孤对电子，π键和丰富的HB网络。从ABEEMσπ/ MM获得的六个AD构象异构体，即簇AD +（H_2O）_（1-4）的性质与实验，从头算和其他力场的结果非常吻合。水合水分子的结构和动力学性质刚刚体现为ABEEMσπ/ MM相对于其他力场给出了正确的水合描述。

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《Journal of theoretical & computational chemistry》 |2010年第suppla期|共21页
作者
Liu C.; Zhao D.-X.; Yang Z.-Z.;
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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;
关键词
ABEEMσπ/MM; Fluctuating charge force field; Geometry; Hydration;

机译：ABEEMσπ/ MM;波动力场;几何形状;水化;

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1. Abeemσπ fluctuating charge force field applied to alanine dipeptide and alanine dipeptide-water systems [J] . Liu C., Zhao D.-X., Yang Z.-Z. Journal of theoretical & computational chemistry . 2010,第Suppla期

机译：Abeemσπ波动电荷力场应用于丙氨酸二肽和丙氨酸二肽-水系统
2. Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution. [J] . Hu H, Elstner M, Hermans J Proteins: Structure, Function, and Genetics . 2003,第3期

机译：QM / MM力场和分子力学力场在水中丙氨酸和甘氨酸“二肽”（Ace-Ala-Nme和Ace-Gly-Nme）模拟中的比较，与在溶液中展开的肽骨架建模有关。
3. Valence State Parameters of All Transition Metal Atoms in Metalloproteins-Development of ABEEMσπ Fluctuating Charge Force Field [J] . Zhong-Zhi Yang, Jian-Jiang Wang, Dong-Xia Zhao Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2014,第23a24期

机译：金属蛋白中所有过渡金属原子的价态参数-ABEEMσπ涨落电荷力场的发展
4. Stereo-controlled Synthesis of L-Arg, L/D-3-(2-Naphthyl)alanine- type (E)-Alkene Dipeptide Isosteres and its Application to the preparation and Biological Evaluation of Peptidomimetic Analogs of the CXCR4 Antagonist FC131 [C] . Hirokazu Tamamura, Kenichi Hiramatsu, Satoshi Ueda American Peptide Symposium . 2006

机译：立体控制合成L-ARG，L / D-3-（2-萘基）丙氨酸 - 型（E） - 烷烃二肽代表及其应用于CXCR4拮抗剂FC131的肽模拟物的制备和生物学评价
5. Characterization of the Dipeptide Based Micellar Systems Undecanoic Alanine-Alanine and Undecanoic Alanine-Glycine [D] . Maldonado, Savanna. 2018

机译：基于二肽的胶束体系的表征过森松丙氨酸 - 丙氨酸和过六奥丙氨酸 - 甘氨酸
6. Prolonged continuous intravenous infusion of the dipeptide L-alanine- L-glutamine significantly increases plasma glutamine and alanine without elevating brain glutamate in patients with severe traumatic brain injury [O] . Mirjam Nägeli, Mario Fasshauer, Jutta Sommerfeld, 2014

机译：重度脑外伤患者长时间连续静脉内输注二肽L-丙氨酸-L-谷氨酰胺可显着增加血浆谷氨酰胺和丙氨酸而不会增加脑谷氨酸
7. Ab initio force fields of alanine dipeptide in C5 and C7 conformations [O] . T.C. Cheam, S. Krimm 1989

机译：AB Initio Force Firce在C5和C7构象中的丙氨酸二肽
8. High Affinity Transport of Taurine and beta-Alanine and Low Affinity Transport gamma-Aminobutyric Acid by a Single Transport System in Cultured Glioma Cells. [R] . Martin, D. L., Shain, W. 1978

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Abeemσπ fluctuating charge force field applied to alanine dipeptide and alanine dipeptide-water systems

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