Distributions of extreme contributions to binding energies of molecules in liquids

Shaji Chempath; Lawrence R. Pratt; Michael E. Paulaitis

首页> 外文期刊>Chemical Physics Letters >Distributions of extreme contributions to binding energies of molecules in liquids

【24h】

Distributions of extreme contributions to binding energies of molecules in liquids

机译：对液体中分子结合能的极端贡献的分布

获取原文

获取原文并翻译 | 示例

获取外文期刊封面封底 >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Strong intermolecular interactions in liquids are characterized by determining the distributions of maximum and minimum molecular contributions to the energies binding a molecule to a liquid. Extremevalue concepts help in understanding the shapes of these distributions, and therefore provides insight into molecular mechanisms of solvation behavior. The Gumbel distribution works satisfactorily for the maximum (least favorable) contribution. The minimum (most favorable) contribution conforms to another extreme-value distribution, a Weibull distribution. Simulation data for models of CF4(aq), NeCH3Tt4 eaqT, and H2O (liquid water) support the view that distributions of extreme values exhibit significant commonality for different molecules in liquid water.

机译：液体中强烈的分子间相互作用的特征是确定最大和最小分子对分子结合到液体的能量的贡献。极值概念有助于理解这些分布的形状，因此可洞悉溶剂化行为的分子机制。 Gumbel分配令人满意地发挥了最大作用（最不利）。最小（最有利）贡献符合另一个极值分布，即威布尔分布。 CF4（aq），NeCH3Tt4 eaqT和H2O（液态水）模型的仿真数据支持以下观点：极值的分布显示出液态水中不同分子的显着共性。

著录项

来源
《Chemical Physics Letters》 |2010年第3期|共4页
作者
Shaji Chempath; Lawrence R. Pratt; Michael E. Paulaitis;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词
Distributions; contributions; liquids;

机译：分配;贡献;液体;

相似文献

外文文献
中文文献
专利

1. Distributions of extreme contributions to binding energies of molecules in liquids [J] . Shaji Chempath, Lawrence R. Pratt, Michael E. Paulaitis Chemical Physics Letters . 2010,第1a3期

机译：对液体中分子结合能的极端贡献的分布
2. Simple, Intuitive Calculations of Free Energy of Binding for Protein-Ligand Complexes. 3. The Free Energy Contribution of Structural Water Molecules in HIV-1 Protease Complexes. [J] . Kellogg GE Journal of Medicinal Chemistry . 2004,第18期

机译：蛋白质-配体配合物的结合自由能的简单，直观的计算。 3. HIV-1蛋白酶复合物中结构水分子的自由能贡献。
3. Multipolar contributions to electron self-energies: extreme tight binding model [J] . Nicastro M., Patterson CH., Galamic-Mulamerovic S. Journal of Physics. Condensed Matter . 2001,第6期

机译：多极对电子自能量的贡献：极紧密结合模型
4. Non resonant contribution and energy distributions using Statistical modal Energy distribution Analysis (SmEdA) [C] . R. Stelzer, N. Totaro, G. Pavic, International Conference on Noise and Vibration Engineering . 2010

机译：使用统计模态能量分布分析（SMEDA）非谐振贡献和能量分布
5. Estimation of fatigue and extreme load distributions from limited data with application to wind energy systems [D] . Fitzwater, LeRoy Marvin 2003

机译：根据有限的数据估算疲劳和极端载荷分布，并将其应用于风能系统
6. Molecular Modeling of Geometries Charge Distributions and Binding Energies of Small Drug-Like Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous Solution [O] . Brian R. White, Carston R. Wagner, Donald G. Truhlar, -1

机译：气相和水溶液中含氮杂环和环外氨基的类药物分子的几何构型电荷分布和结合能的分子建模
7. Simple, Intuitive Calculations of Free Energy of Binding for Protein-Ligand Complexes. 3. The Free Energy Contribution of Structural Water Molecules in HIV-1 Protease Complexes [O] . -1

机译：简单，直观计算蛋白质 - 配体配合物的结合的自由能量。 3. HIV-1蛋白酶复合物中结构水分子的自由能贡献
8. Statistical Distributions and Collision Rates of Additive Molecules inCompartmentalized Liquids Studied by EPR Spectroscopy. 1. Sodium Dodecyl Sulfate Micelles, 5-Doxylstearic Acid Ester, and Cobalt(II) [R] . Bales, B. L., Stenland, C. 1993

机译：用EpR光谱研究分区液体中添加剂分子的统计分布和碰撞率。 1.十二烷基硫酸钠胶束，5-叔丁基硬脂酸酯和钴（II）

Distributions of extreme contributions to binding energies of molecules in liquids

摘要

著录项

相似文献

相关主题

期刊订阅