Xuewei Jiang, Zhengwu Wu, Z. Fan, Junhua Yin, Lu Zheng
{"title":"A new way to recognize downhill folding based on generalized path length","authors":"Xuewei Jiang, Zhengwu Wu, Z. Fan, Junhua Yin, Lu Zheng","doi":"10.1142/s0219633620400052","DOIUrl":null,"url":null,"abstract":"The protein folding is an important scientific problem and many methods were designed to elucidate the protein folding and obtain insight into the molecular mechanism. A novel means is presented to identify the downhill pathways of protein folding in this paper. This method is based on barrier energy profile projected onto the generalized path length (GPL) with Breadth-first searching (BFS) algorithm. We show the effectiveness of this approach by constructing the barrier energy profile of trpzip2 and comparing with other methods.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":" ","pages":""},"PeriodicalIF":2.4000,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Theoretical & Computational Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1142/s0219633620400052","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Computer Science","Score":null,"Total":0}
引用次数: 1
Abstract
The protein folding is an important scientific problem and many methods were designed to elucidate the protein folding and obtain insight into the molecular mechanism. A novel means is presented to identify the downhill pathways of protein folding in this paper. This method is based on barrier energy profile projected onto the generalized path length (GPL) with Breadth-first searching (BFS) algorithm. We show the effectiveness of this approach by constructing the barrier energy profile of trpzip2 and comparing with other methods.
期刊介绍:
The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry.
JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem.
Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.