首页> 美国卫生研究院文献>Elsevier Public Health Emergency Collection >A simple procedure for the derivation of electron density based surfaces of drug-receptor complexes from a combination of X-ray data and theoretical calculations

【2h】

A simple procedure for the derivation of electron density based surfaces of drug-receptor complexes from a combination of X-ray data and theoretical calculations

机译：结合X射线数据和理论计算得出基于电子密度的药物受体复合物表面的简单方法

代理获取

本网站仅为用户提供外文OA文献查询和代理获取服务，本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文，但由于OA文献来源多样且变更频繁，仍可能出现获取不到、文献不完整或与标题不符等情况，如果获取不到我们将提供退款服务。请知悉。

页面导航

摘要
著录项
相似文献
相关主题

摘要

Electrostatic potential on an electron density iso-surface (0.0067 eÅ ) of an APE substrate in the active site pocket of the SARS main protease M . Geometry data from PDB entry 2A5I.

机译：SARS主蛋白酶M的活性位点口袋中APE底物的电子密度等值面（0.0067eÅ）上的静电势。来自PDB条目2A5I的几何数据。

著录项

期刊名称 Elsevier Public Health Emergency Collection
作者
Stefan Mebs; Anja Lüth; Peter Luger;
展开▼
作者单位

展开▼
年(卷),期 -1(18),16
年度 -1
页码 -1
总页数 11
原文格式 PDF
正文语种
中图分类心血管疾病;
关键词
Biological recognition; Electron density; Molecular surfaces; Electrostatic potential;

机译：生物识别;电子密度;分子表面;静电势;

相似文献

外文文献
中文文献
专利

1. A simple procedure for the derivation of electron density based surfaces of drug-receptor complexes from a combination of X-ray data and theoretical calculations. [J] . Mebs S, Luth A, Luger P Bioorganic and medicinal chemistry . 2010,第16期

机译：通过结合X射线数据和理论计算，得出基于电子密度的药物受体复合物表面的简单方法。
2. Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data [J] . Tashiro Kohji, Kusaka Katsuhiro, Hosoya Takaaki, Macromolecules . 2018,第11期

机译：通过X射线和中子衍射数据组合的多二亚乙酯巨晶体型变形电子密度分布的结构分析与衍生
3. Novel zinc(II) and copper(II) complexes of a Mannich base derived from lawsone: Synthesis, single crystal X-ray analysis, ab initio density functional theory calculations and vibrational analysis [J] . Neves A.P., Vargas M.D., Soto C.A.T., Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2012,第Null期

机译：源自劳森酮的曼尼希碱的新型锌（II）和铜（II）配合物：合成，单晶X射线分析，从头算密度函数理论计算和振动分析
4. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory [C] . L. Huang, S. G. Lambrakos, A. Shabaev, Algorithms and Technologies for Multispectral, Hyperspectral, and Ultraspectral Imagery XXII . 2016

机译：密度泛函理论计算砷-水配合物的振动和电子激发态吸收光谱
5. THEORETICAL CALCULATIONS ON THE ELECTRON DENSITY AND ELECTRONIC STRUCTURE OF CHROMIUM BENZENE TRICARBONYL, TRIPLY BONDED DIMOLYBDENUM, AND QUADRUPLY BONDED DICHROMIUM COMPOUNDS (CONFIGURATION INTERACTION, HARTREE-FOCK). [D] . KOK, RANDALL ARTHUR. 1984

机译：铬苯三芳基，三键结合的二茂铁和四键结合的二价铬化合物的电子密度和电子结构的理论计算（构象相互作用，HARTREE-FOCK）。
6. Effect of base mismatch on the electronic properties of DNA-DNA and LNA-DNA double strands: Density-functional theoretical calculations [O] . Takayuki Natsume, Yasuyuki Ishikawa, Kenichi Dedachi, -1

机译：碱基错配对DNA-DNA和LNA-DNA双链电子特性的影响：密度泛函理论计算
7. A simple procedure for the derivation of electron density based surfaces of drug-receptor complexes from a combination of X-ray data and theoretical calculations [O] . Stefan Mebs, Anja Lüth, Peter Luger 2010

机译：一种简单的方法，用于从X射线数据和理论计算的组合中衍生药物受体复合物的表面

A simple procedure for the derivation of electron density based surfaces of drug-receptor complexes from a combination of X-ray data and theoretical calculations

摘要

著录项

相似文献

相关主题

期刊订阅