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首页> 外文学位 >RECON: An algorithm for molecular charge density reconstruction using atomic charge density fragments.
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RECON: An algorithm for molecular charge density reconstruction using atomic charge density fragments.

机译：RECON：一种使用原子电荷密度片段重建分子电荷密度的算法。

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摘要

A computer algorithm is developed for the rapid construction of molecular charge densities and charge density-based properties using atomic charge density fragments. This algorithm, developed for modeling electronic properties of molecules, is based on the theory of atoms in molecules which defines the properties of atoms in molecules.;A library of atomic charge density fragments is built in a form that allows for the rapid retrieval of the fragments and molecular assembly. Presently, there are 170 atomic charge density fragments available for the modeling of molecular systems. There is a surface and data file associated with each atomic charge density fragment in the library. The surface file is a numerical representation of the atomic charge density's shape in three-dimensional space. The data files contain information that describes important topological features of the atomic charge densities. This topological information is used to orientate the atomic charge density fragments into their proper molecular coordinate-space positions. The data files also contain atomic charge density-based descriptors. These descriptors are designed to encode electronic and structural information deemed important for the study of chemical and physical behavior controlled by intermolecular interactions.;This method of molecular charge density construction is used to model the geometric and electronic properties of 91 test molecules. In most cases, the results compare remarkably well with results obtained using traditional ab initio methods. The cases where large discrepancies exist between the results obtained by the two methods suggest a need for more suitable atomic charge density fragments not presently available in the library.;Charge density-based descriptors are used in a quantitative structure-property relationships (QSPR) investigation involving the high performance liquid chromatography (HPLC) retention properties of 22 high-energy molecules. The QSPR models generated using these descriptors are shown to be of a higher quality than those models generated in a previous study using the theoretical linear solvation energy relationships (TLSER) methodology.
机译：开发了一种计算机算法，用于使用原子电荷密度片段快速构建分子电荷密度和基于电荷密度的特性。该算法是根据分子中原子的理论而开发的，该算法用于对分子的电子性质进行建模，该理论定义了分子中原子的性质。原子电荷密度片段库的构建形式使得可以快速检索分子碎片和分子组装。目前，有170个原子电荷密度片段可用于分子系统的建模。库中有一个与每个原子电荷密度片段相关的表面和数据文件。表面文件是三维空间中原子电荷密度形状的数字表示。数据文件包含描述原子电荷密度重要拓扑特征的信息。该拓扑信息用于将原子电荷密度片段定向到其适当的分子坐标空间位置。数据文件还包含基于原子电荷密度的描述符。这些描述符的设计目的是编码被认为对研究分子间相互作用控制的化学和物理行为很重要的电子和结构信息。该分子电荷密度构建方法用于对91个测试分子的几何和电子性质进行建模。在大多数情况下，该结果与使用传统的从头算方法获得的结果相比具有显着的优势。通过两种方法获得的结果之间存在较大差异的情况表明，需要图书馆中目前尚不存在的更合适的原子电荷密度片段。;基于电荷密度的描述符用于定量结构-性质关系（QSPR）研究涉及22个高能分子的高效液相色谱（HPLC）保留特性。使用这些描述符生成的QSPR模型显示出比以前使用理论线性溶剂化能量关系（TLSER）方法生成的模型更高的质量。

著录项

  • 作者

    Rhem, Marlon Oneil.;

  • 作者单位

    Rensselaer Polytechnic Institute.;

  • 授予单位 Rensselaer Polytechnic Institute.;
  • 学科 Physical chemistry.
  • 学位 Ph.D.
  • 年度 1996
  • 页码 420 p.
  • 总页数 420
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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