AQUA-DUCT：一种配体追踪工具。
AQUA-DUCT: a ligands tracking tool.
机构信息
Tunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, Poland.
Institute of Automatic Control, Silesian University of Technology, Akademicka 16, Gliwice 44-100, Poland.
出版信息
Bioinformatics. 2017 Jul 1;33(13):2045-2046. doi: 10.1093/bioinformatics/btx125.
MOTIVATION
The identification and tracking of molecules which enter active site cavity requires screening the positions of thousands of single molecules along several thousand molecular dynamic steps. To fill the existing gap between tools searching for tunnels and pathways and advanced tools employed for accelerated water flux investigations, we have developed AQUA-DUCT.
RESULTS
AQUA-DUCT is an easy-to-use tool that facilitates analysis of the behaviour of molecules that penetrate any selected region in a protein. It can be used for any type of molecules, e.g. water, oxygen, carbon dioxide, organic solvents, ions.
AVAILABILITY AND IMPLEMENTATION
Linux, Windows, macOS, OpenBSD, http://www.aquaduct.pl .
CONTACT
a.gora@tunnelinggroup.pl or info@aquaduct.pl.
SUPPLEMENTARY INFORMATION
Supplementary data are available at Bioinformatics online.
动机
识别和跟踪进入活性位点腔的分子需要沿着数千个分子动态步骤筛选数千个单分子的位置。为了填补用于隧道和途径搜索的工具与用于加速水流研究的先进工具之间的现有差距，我们开发了 AQUA-DUCT。
结果
AQUA-DUCT 是一个易于使用的工具，它可以方便地分析穿透蛋白质中任何选定区域的分子的行为。它可以用于任何类型的分子，例如水、氧、二氧化碳、有机溶剂、离子。
可用性和实现
Linux、Windows、macOS、OpenBSD，http://www.aquaduct.pl。
联系人
a.gora@tunnelinggroup.pl 或 info@aquaduct.pl。
补充信息
补充数据可在 Bioinformatics 在线获得。
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