{"title":"基于密度泛函理论的生物系统分子动力学","authors":"P. Carloni","doi":"10.1002/1521-3838(200207)21:2<166::AID-QSAR166>3.0.CO;2-3","DOIUrl":null,"url":null,"abstract":"Density functional theory based molecular dynamics (DFT-MD), play an increasingly important role for the modeling of biological systems. Here we outline the principles of the DFT-MD method. Subsequently, we present selected applications in nucleic acid and enzyme chemistry, which are meant to illustrate the power and current limitations of the DFT-MD method for biomolecular simulation.","PeriodicalId":20818,"journal":{"name":"Quantitative Structure-activity Relationships","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2002-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"8","resultStr":"{\"title\":\"Density Functional Theory‐Based Molecular Dynamics of Biological Systems\",\"authors\":\"P. Carloni\",\"doi\":\"10.1002/1521-3838(200207)21:2<166::AID-QSAR166>3.0.CO;2-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Density functional theory based molecular dynamics (DFT-MD), play an increasingly important role for the modeling of biological systems. Here we outline the principles of the DFT-MD method. Subsequently, we present selected applications in nucleic acid and enzyme chemistry, which are meant to illustrate the power and current limitations of the DFT-MD method for biomolecular simulation.\",\"PeriodicalId\":20818,\"journal\":{\"name\":\"Quantitative Structure-activity Relationships\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2002-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"8\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Quantitative Structure-activity Relationships\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1002/1521-3838(200207)21:2<166::AID-QSAR166>3.0.CO;2-3\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Quantitative Structure-activity Relationships","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1002/1521-3838(200207)21:2<166::AID-QSAR166>3.0.CO;2-3","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Density Functional Theory‐Based Molecular Dynamics of Biological Systems
Density functional theory based molecular dynamics (DFT-MD), play an increasingly important role for the modeling of biological systems. Here we outline the principles of the DFT-MD method. Subsequently, we present selected applications in nucleic acid and enzyme chemistry, which are meant to illustrate the power and current limitations of the DFT-MD method for biomolecular simulation.
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