electronic Ligand Builder and Optimization Workbench (eLBOW): a tool for ligand coordinate and restraint generation
electronic Ligand Builder and Optimization Workbench (eLBOW): a tool for ligand coordinate and restraint generation
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DOI：
10.1107/s0907444909029436
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发表时间：
2009-10-01
影响因子：
2.2
通讯作者：
Adams, Paul D.
中科院分区：
文献类型：
--
作者：
Moriarty, Nigel W.;Grosse-Kunstleve, Ralf W.;Adams, Paul D.
电子配体生成器和优化工作台(EELBOW)是PHENIX计算结晶学软件套件的程序模块。它的设计是一种灵活的程序，使用简单快速的量子化学技术为新的和已知的配体提供化学上准确的信息。各种输入格式和选项允许实现许多不同的目标，包括几何优化和约束条件的生成。
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.