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一种用于构建脂质双层模型的晶体学分子晶格构建器。

A crystallographic molecular lattice builder applied to model lipid bilayers.

作者信息

Turner D C, Gaber B P

机构信息

Center for Biomolecular Science and Engineering, Naval Research Laboratory, Washington, DC 20375.

出版信息

J Mol Graph. 1992 Mar;10(1):29-32, 23. doi: 10.1016/0263-7855(92)80006-y.

Abstract

It is often desirable for noncrystallographers to generate graphical models of three-dimensional crystal structures based on published coordinates of the atoms that make up the crystallographic unit cells. This type of visualization is particularly important for small-molecule crystals, such as lipid crystals, where one may be interested in investigating interactions between the individual molecules in addition to their conformations. BILAYER BUILDER is a program that generates a portion of the entire crystal structure from the coordinates of the molecules in a single unit cell. It gives users of small desktop computers, such as the Apple Macintosh, the capability to generate and examine model crystal structures with a molecular graphics display program. BILAYER BUILDER stores the crystal coordinates in a Brookhaven Protein Data Bank file format for possible use in a variety of applications on many different computers. Initially, it was written for use with lipid crystals and bilayers but may be used for building an assortment of molecular crystals.

摘要

对于非晶体学家而言,基于已发表的构成晶体学晶胞的原子坐标来生成三维晶体结构的图形模型通常是很有必要的。这种可视化对于小分子晶体,如脂质晶体,尤为重要,在脂质晶体中,除了分子构象外,人们可能还对研究单个分子之间的相互作用感兴趣。双层构建器(BILAYER BUILDER)是一个程序,它根据单个晶胞中分子的坐标生成整个晶体结构的一部分。它使小型台式计算机(如苹果麦金塔电脑)的用户能够使用分子图形显示程序来生成和检查模型晶体结构。双层构建器以布鲁克海文蛋白质数据库文件格式存储晶体坐标,以便在许多不同计算机上的各种应用中使用。最初,它是为脂质晶体和双层结构编写的,但也可用于构建各种分子晶体。

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