Electronic ligand builder and optimization workbench (eLBOW): A tool for ligand coordinate and restraint generation

MoriartyN.W.; Grosse-KunstleveR.W.; AdamsP.D.

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Electronic ligand builder and optimization workbench (eLBOW): A tool for ligand coordinate and restraint generation

机译：电子配体构建器和优化工作台(肘部):配体坐标的工具和克制一代

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The electronic Ligand Builder and Optimization Workbench (eLBOW) is a program module of the PHENIX suite of computational crystallographic software. It is designed to be a flexible procedure that uses simple and fast quantum-chemical techniques to provide chemically accurate information for novel and known ligands alike. A variety of input formats and options allow the attainment of a number of diverse goals including geometry optimization and generation of restraints.

机译：电子配体构建器和优化工作台(肘部)是一个程序模块凤凰套计算晶体软件程序使用简单和快速量子化学技术来提供化学准确的信息对于小说和已知的配体一样的。允许很多不同目标的实现包括几何优化和生成限制。

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《Acta crystallographica.Section D. Biological crystallography》 |2009年第10期|1074-1080|共7页
作者
MoriartyN.W.; Grosse-KunstleveR.W.; AdamsP.D.;
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Lawrence Berkeley National Laboratory, Mailstop 64R0246, One Cyclotron Road, Berkeley, CA 94720;

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原文格式 PDF
正文语种英语
中图分类化学;
关键词
Constraint; object oriented programming; Elbowprogram moduleWorkbenchesConstruction WorkersRestraintsPythonCoordinatesPythonidae;

机译：约束;面向对象moduleWorkbenchesConstructionWorkersRestraintsPythonCoordinatesPythonidae;

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Electronic ligand builder and optimization workbench (eLBOW): A tool for ligand coordinate and restraint generation

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