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Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and in Aqueous Solution

机译：含有氮杂环和环外氨基的小型药物分子在气相和水溶液中的几何，电荷分布和结合能的分子模拟

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1. Molecular Modeling of Geometries,Charge Distributions,and Binding Energies of Small,Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and in Aqueous Solution [J] . Brian R.White, Carston R.Wagner, Donald G.Truhlar Journal of chemical theory and computation: JCTC . 2008,第10期

机译：气相和水溶液中含氮杂环和环外氨基的小类药物分子的几何结构，电荷分布和结合能的分子模型
2. Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models [J] . Anastassia Sorkin, Donald G. Truhlar, Elizabeth A. Amin Journal of chemical theory and computation: JCTC . 2009,第5期

机译：耦合的团簇，密度泛函和双原子微分重叠模型的忽略，锌分子，团簇和生物中心的能量，几何形状和电荷分布
3. CALCULATION OF MOLECULAR GEOMETRIES, RELATIVE CONFORMATIONAL ENERGIES, DIPOLE MOMENTS, AND MOLECULAR ELECTROSTATIC POTENTIAL FITTED CHARGES OF SMALL ORGANIC MOLECULES OF BIOCHEMICAL INTEREST BY DENSITY FUNCTIONAL THEORY [Review] [J] . Stamant A., Kollman PA., Cornell WD. Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 1995,第12期

机译：用密度泛函理论计算生物化学小有机分子的分子几何形状，相对构象能量，偶极矩和静电电位拟合电荷[综述]
4. Arsenyl(III)-D,L-Tartrates Exhibit Proton-Assisted Enantioselective Binding of Neutral Amino Acids in Solution and in the Gas Phase [C] . Caleb B. Hodge, Doug D. Carlton, Samuel H. Yang, American Society for Mass Spectrometry Conference on Mass Spectrometry and Allied Topics . 2011

机译：仲苯基（III）-D，L-酒石酸酯在溶液和气相中表现出中性氨基酸的质子辅助对映选择性结合
5. Indane 2,5-diketopiperazine synthons as probes of solid, solution and gas phase supramolecular non-covalent associations: Synthesis, characterization, and analysis of indane amino acids, unnatural bis-amino esters, indane 2,5-diketopiperazines, and indane bis 2,5-diketopiperazines. [D] . Kloster, Robin A. 2003

机译：茚满2,5-二酮哌嗪合成子作为固相，溶液和气相超分子非共价键的探针：茚满氨基酸，非天然双氨基酯，茚满2,5-二酮哌嗪和茚满bis 2的合成，表征和分析，5-二酮哌嗪。
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. Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and in Aqueous Solution [O] . Brian R. White, Carston R. Wagner, Donald G. Truhlar, 2008

机译：几何形状，电荷分布和含有氮杂环和气相中的官量氨基和水溶液中的小药物分子的结合能量的分子建模和含氮氨基
8. Theories for Description of Mixtures of Polar Molecules and Partially Dissociated Electrolytes: Molecular Model for Solubility of Acid Gases (H2S, CO2) in Aqueous Solutions of Alkanolamines. Final Report July 1, 1985-December 31, 1987 [R] . Planche, H. , Renon, H. 1989

机译：极性分子和部分解离电解质混合物描述的理论：酸性气体（H2s，CO2）在链烷醇胺水溶液中溶解度的分子模型。最终报告1985年7月1日至1987年12月31日

Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and in Aqueous Solution

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