Auffinger Pascal, Hashem Yaser
A.R.N., Université Louis Pasteur, IBMC-CNRS, Strasbourg, France.
Bioinformatics. 2007 Apr 15;23(8):1035-7. doi: 10.1093/bioinformatics/btm067. Epub 2007 Feb 25.
SwS, based on a statistical analysis of crystallographic structures deposited in the NDB, is designed to provide an exhaustive overview of the solvation of nucleic acid structural elements through the generation of 3D solvent density maps. A first version (v1.0) of this web service focuses on the interaction of DNA, RNA and hybrid base pairs linked by two or three hydrogen bonds with water, cations and/or anions. Data provided by SwS are updated on a weekly basis and can be used by: (i) those involved in molecular dynamics simulation studies for validation purposes; (ii) crystallographers for help in the interpretation of solvent density maps; and all those involved in (iii) drug design and, more generally, in (iv) nucleic acid structural studies. SwS provides also statistical data related to the frequency of occurrence of different types of base pairs in crystallographic structures and the conformation of the involved nucleotides. This web service has been designed to allow a maximum of flexibility in terms of queries and has also been developed with didactic considerations in mind.
基于对核酸数据库（NDB）中所存晶体结构的统计分析，SwS旨在通过生成三维溶剂密度图，全面概述核酸结构元件的溶剂化情况。此网络服务的首个版本（v1.0）聚焦于由两个或三个氢键连接的DNA、RNA及杂交碱基对与水、阳离子和/或阴离子之间的相互作用。SwS提供的数据每周更新一次，可供以下人员使用：（i）参与分子动力学模拟研究以作验证之用的人员；（ii）晶体学家，以辅助解读溶剂密度图；以及所有参与（iii）药物设计以及更广泛地参与（iv）核酸结构研究的人员。SwS还提供与晶体结构中不同类型碱基对出现频率以及相关核苷酸构象有关的统计数据。此网络服务在查询方面设计得极具灵活性，同时也出于教学考虑而开发。
