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Chapter 14 - Mean-Force Scoring Functions for Protein–Ligand Binding 第十四章-蛋白质-配体结合的均力评分函数
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06014-7
Shengyou Huang, X. Zou
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引用次数: 21
Theoretical Calculations of Acid Dissociation Constants: A Review Article 酸解离常数的理论计算综述
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06008-1
Kristin S. Alongi, G. Shields
{"title":"Theoretical Calculations of Acid Dissociation Constants: A Review Article","authors":"Kristin S. Alongi, G. Shields","doi":"10.1016/S1574-1400(10)06008-1","DOIUrl":"https://doi.org/10.1016/S1574-1400(10)06008-1","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"6 1","pages":"113-138"},"PeriodicalIF":0.0,"publicationDate":"2010-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1574-1400(10)06008-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56636159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 140
Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing Units 基于图形处理单元的生物分子动力学模拟研究进展
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06001-9
Dong Xu, M. Williamson, R. Walker
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引用次数: 29
Computing Free-Energy Profiles Using Multidimensional Potentials of Mean Force and Polynomial Quadrature Methods 利用平均力的多维势和多项式正交法计算自由能剖面
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06003-2
Jonah Z. Vilseck, O. Acevedo
{"title":"Computing Free-Energy Profiles Using Multidimensional Potentials of Mean Force and Polynomial Quadrature Methods","authors":"Jonah Z. Vilseck, O. Acevedo","doi":"10.1016/S1574-1400(10)06003-2","DOIUrl":"https://doi.org/10.1016/S1574-1400(10)06003-2","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"79 1","pages":"37-49"},"PeriodicalIF":0.0,"publicationDate":"2010-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1574-1400(10)06003-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56636086","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Using Density Functional Theory Methods for Modeling Induction and Dispersion Interactions in Ligand–Protein Complexes 用密度泛函理论方法模拟配体-蛋白质复合物的诱导和分散相互作用
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06007-X
Hunter Utkov, Maura C. Livengood, M. Cafiero
{"title":"Using Density Functional Theory Methods for Modeling Induction and Dispersion Interactions in Ligand–Protein Complexes","authors":"Hunter Utkov, Maura C. Livengood, M. Cafiero","doi":"10.1016/S1574-1400(10)06007-X","DOIUrl":"https://doi.org/10.1016/S1574-1400(10)06007-X","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"6 1","pages":"96-112"},"PeriodicalIF":0.0,"publicationDate":"2010-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1574-1400(10)06007-X","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56636149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 7
Quantum Chemistry on Graphics Processing Units 图形处理单元上的量子化学
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06002-0
A. Götz, T. Wölfle, R. Walker
{"title":"Quantum Chemistry on Graphics Processing Units","authors":"A. Götz, T. Wölfle, R. Walker","doi":"10.1016/S1574-1400(10)06002-0","DOIUrl":"https://doi.org/10.1016/S1574-1400(10)06002-0","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"6 1","pages":"21-35"},"PeriodicalIF":0.0,"publicationDate":"2010-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1574-1400(10)06002-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56636071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 24
QM/MM Alchemical Free Energy Simulations: Challenges and Recent Developments QM/MM炼金术自由能模拟:挑战和最新发展
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06004-4
Wei Yang, Q. Cui, Donghong Min, Hongzhi Li
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引用次数: 24
Deciphering Structural Fingerprints for Metalloproteins with Quantum Chemical Calculations 用量子化学计算破译金属蛋白的结构指纹图谱
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06005-6
Yan Ling, Yong Zhang
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引用次数: 2
Insights into the role of conformational transitions and metal ion binding in RNA catalysis from molecular simulations 从分子模拟中洞察构象转变和金属离子结合在RNA催化中的作用
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06010-X
Tai-Sung Lee, G. Giambasu, D. York
{"title":"Insights into the role of conformational transitions and metal ion binding in RNA catalysis from molecular simulations","authors":"Tai-Sung Lee, G. Giambasu, D. York","doi":"10.1016/S1574-1400(10)06010-X","DOIUrl":"https://doi.org/10.1016/S1574-1400(10)06010-X","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"6 1","pages":"168-200"},"PeriodicalIF":0.0,"publicationDate":"2010-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1574-1400(10)06010-X","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56636190","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Chapter 7 The Density Matrix Renormalization Group in Quantum Chemistry 量子化学中的密度矩阵重整化群
Annual reports in computational chemistry Pub Date : 2009-01-01 DOI: 10.1016/S1574-1400(09)00507-6
G. Chan, D. Zgid
{"title":"Chapter 7 The Density Matrix Renormalization Group in Quantum Chemistry","authors":"G. Chan, D. Zgid","doi":"10.1016/S1574-1400(09)00507-6","DOIUrl":"https://doi.org/10.1016/S1574-1400(09)00507-6","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"5 1","pages":"149-162"},"PeriodicalIF":0.0,"publicationDate":"2009-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1574-1400(09)00507-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56636043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 58
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