Comparing the Spatial Structure of Molecules by Minimizing a Comparison Function

Laneev E. B.; Chernikova N. Yu.

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Comparing the Spatial Structure of Molecules by Minimizing a Comparison Function

机译：通过最小化比较函数来比较分子的空间结构

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摘要

A method for the quantitative comparison of the spatial geometric structure of two molecules is proposed. It is based on the minimization of a comparison function using the rotation of molecules when their centers of mass are brought into coincidence. The minimizing angles are found using the Rosenbrock method.

机译：提出了一种用于定量比较两个分子的空间几何结构的方法。它基于使用分子旋转时的比较函数的最小化，当它们的质量中心吻合时。使用RosenBrock方法找到最小化的角度。

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《Computational mathematics and mathematical physics》 |2019年第1期|共8页
作者
Laneev E. B.; Chernikova N. Yu.;
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作者单位

Peoples Friendship Univ Russia Moscow 117198 Russia;

Peoples Friendship Univ Russia Moscow 117198 Russia;

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原文格式 PDF
正文语种 eng
中图分类计算数学;
关键词
conformer; Euler angles; rotation matrix; Rosenbrock method;

机译：锥形;欧拉角;旋转矩阵;rosenbrock方法;

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专利

1. Comparing the Spatial Structure of Molecules by Minimizing a Comparison Function [J] . Laneev E. B., Chernikova N. Yu. Computational mathematics and mathematical physics . 2019,第1期

机译：通过最小化比较函数来比较分子的空间结构
2. Extracting knowledge-based energy functions from protein structures by error rate minimization:Comparison of methods usign lattice model [J] . Yu Xia, Michael Levitt The Journal of Chemical Physics . 2000,第20期

机译：通过误差率最小化从蛋白质结构中提取基于知识的能量函数：使用格点模型的方法比较
3. A comparison of optimal and suboptimal RNA secondary structures predicted by free energy minimization with structures determined by phylogenetic comparison [J] . Douglas H. Turner, John A. Jaeger, Michael Zuker Nucleic acids research . 1991,第10期

机译：通过自由能最小化预测的最佳和次优RNA二级结构与通过系统发育比较确定的结构的比较
4. Structures and Functions of Dynamic Porous Coordination Materials that Mechanically Capture and Release Including Guest Molecules [C] . Mitsuru Kondo, Yusuke Shimizu, Hideaki Takahashi, Symposium on Organometallic Chemistry . 2004

机译：动态多孔配位材料的结构和功能，机械捕获和释放，包括客体分子
5. THE COST MINIMIZING INDUSTRY STRUCTURE FOR PETROLEUM REFINING: AN APPLICATION OF CONTESTABLE MARKET THEORY AND MULTIPRODUCT COST FUNCTIONS. [D] . SHOESMITH, GARY LEE. 1986

机译：石油精炼的成本最小化产业结构：可竞争市场理论和多产品成本函数的应用。
6. A comparison of optimal and suboptimal RNA secondary structures predicted by free energy minimization with structures determined by phylogenetic comparison. [O] . M Zuker, J A Jaeger, D H Turner 1991

机译：通过自由能最小化预测的最佳和次优RNA二级结构与通过系统发育比较确定的结构的比较。
7. A comparison of optimal and suboptimal RNA secondary structures predicted by free energy minimization with structures determined by phylogenetic comparison. [O] . Zuker, M, Jaeger, J A, Turner, D H 1991

机译：通过自由能最小化预测的最佳和次优RNA二级结构与通过系统发育比较确定的结构的比较。
8. Minimizing Structured Unconstrained Functions [R] . McCormick, G. P. 1967

机译：最小化结构化无约束函数

Comparing the Spatial Structure of Molecules by Minimizing a Comparison Function

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