sesA:分析计算溶剂排除表面积的程序。

IF 2.5 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Lincong Wang
{"title":"sesA:分析计算溶剂排除表面积的程序。","authors":"Lincong Wang","doi":"10.1002/open.202400172","DOIUrl":null,"url":null,"abstract":"<p><p>The surface area of a molecule, an inherent geometric property of its structure, plays important roles in its solvation and functioning. Here we present an accurate and robust program, sesA, for the analytic computation of solvent-excluded surface (SES) areas. The accuracy and robustness are achieved through the analytic computations of all the solvent-accessible surface (SAS) regions for a surface atom and probe-probe intersections. The detailed comparisons of the areas for a large set of protein structures by sesA and msms, a de-facto standard for analytic SAS and SES computations, confirm sesA's accuracy to a good extent and in the same time reveal significant differences between them. The unprecedented accuracy and robustness of sesA make it possible to analyze in great detail the surface areas of any molecules in general and biomolecules in particular.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5000,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"sesA: A Program for the Analytic Computation of Solvent-Excluded Surface Areas.\",\"authors\":\"Lincong Wang\",\"doi\":\"10.1002/open.202400172\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The surface area of a molecule, an inherent geometric property of its structure, plays important roles in its solvation and functioning. Here we present an accurate and robust program, sesA, for the analytic computation of solvent-excluded surface (SES) areas. The accuracy and robustness are achieved through the analytic computations of all the solvent-accessible surface (SAS) regions for a surface atom and probe-probe intersections. The detailed comparisons of the areas for a large set of protein structures by sesA and msms, a de-facto standard for analytic SAS and SES computations, confirm sesA's accuracy to a good extent and in the same time reveal significant differences between them. The unprecedented accuracy and robustness of sesA make it possible to analyze in great detail the surface areas of any molecules in general and biomolecules in particular.</p>\",\"PeriodicalId\":9831,\"journal\":{\"name\":\"ChemistryOpen\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2024-10-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ChemistryOpen\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1002/open.202400172\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ChemistryOpen","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1002/open.202400172","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

分子的表面积是分子结构固有的几何特性,在分子的溶解和功能发挥中起着重要作用。在此,我们介绍一种精确而稳健的程序--sesA,用于分析计算溶剂排除表面(SES)面积。通过分析计算表面原子和探针-探针交叉点的所有溶剂可及表面(SAS)区域,实现了程序的准确性和稳健性。sesA 和 msms(分析 SAS 和 SES 计算的事实标准)对大量蛋白质结构的面积进行了详细比较,结果在很大程度上证实了 sesA 的准确性,同时也揭示了两者之间的显著差异。sesA 史无前例的准确性和稳健性使其能够对任何分子,尤其是生物大分子的表面积进行详细分析。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
sesA: A Program for the Analytic Computation of Solvent-Excluded Surface Areas.

The surface area of a molecule, an inherent geometric property of its structure, plays important roles in its solvation and functioning. Here we present an accurate and robust program, sesA, for the analytic computation of solvent-excluded surface (SES) areas. The accuracy and robustness are achieved through the analytic computations of all the solvent-accessible surface (SAS) regions for a surface atom and probe-probe intersections. The detailed comparisons of the areas for a large set of protein structures by sesA and msms, a de-facto standard for analytic SAS and SES computations, confirm sesA's accuracy to a good extent and in the same time reveal significant differences between them. The unprecedented accuracy and robustness of sesA make it possible to analyze in great detail the surface areas of any molecules in general and biomolecules in particular.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
ChemistryOpen
ChemistryOpen CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
4.80
自引率
4.30%
发文量
143
审稿时长
1 months
期刊介绍: ChemistryOpen is a multidisciplinary, gold-road open-access, international forum for the publication of outstanding Reviews, Full Papers, and Communications from all areas of chemistry and related fields. It is co-owned by 16 continental European Chemical Societies, who have banded together in the alliance called ChemPubSoc Europe for the purpose of publishing high-quality journals in the field of chemistry and its border disciplines. As some of the governments of the countries represented in ChemPubSoc Europe have strongly recommended that the research conducted with their funding is freely accessible for all readers (Open Access), ChemPubSoc Europe was concerned that no journal for which the ethical standards were monitored by a chemical society was available for such papers. ChemistryOpen fills this gap.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信