CAVE: A package for detection and quantitative analysis of internal cavities in a system of overlapping balls: Application to proteins

Abstract We developed a software package (CAVE) in Fortran language to detect internal cavities in proteins which can be applied also to an arbitrary system of balls. The volume, the surface area and other quantitative characteristics of the cavities can be calculated. The code is based on the recently suggested enveloping triangulation algorithm [J. Buša et al., J. Comp. Chem. 30 (2009) 346] for computing volume and surface area of the cavity by analytical equations. Different standard sets of atomic... Title of program: CAVE Catalogue Id: AEHC_v1_0 Nature of problem Molecular structure analysis. Versions of this program held in the CPC repository in Mendeley Data AEHC_v1_0; CAVE; 10.1016/j.cpc.2010.08.032 AEHC_v2_0; CAVE-CL, CAVE C; 10.1016/j.cpc.2014.12.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要 我们开发了一款基于Fortran语言的软件包CAVE，可用于检测蛋白质内部空腔，同时也适用于任意球体系统。该软件可计算空腔的体积、表面积及其他定量特征。本程序基于近年提出的包络三角剖分算法[J. Buša等，《计算化学期刊》(J. Comp. Chem.)，30卷(2009年)，第346页]，通过解析方程计算空腔的体积与表面积。不同的标准原子……
程序名称：CAVE
目录编号：AEHC_v1_0
问题属性：分子结构分析
Mendeley数据中CPC程序库存储的该程序版本：
AEHC_v1_0；CAVE；DOI:10.1016/j.cpc.2010.08.032
AEHC_v2_0；CAVE-CL、CAVE C；DOI:10.1016/j.cpc.2014.12.017
本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2018）