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Chapter 12 – Modeling Signaling Processes across Cellular Membranes Using a Mesoscopic Approach 第十二章-用介观方法模拟跨细胞膜的信号传导过程
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06012-3
G. Khelashvili, D. Harries
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引用次数: 6
Ab Initio Electron Propagator Methods: Applications to Fullerenes and Nucleic Acid Fragments 从头算电子传播体方法:在富勒烯和核酸片段中的应用
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06006-8
V. G. Zakrzewski, O. Dolgounitcheva, Alexander Zakjevskii, J. V. Ortiz
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引用次数: 19
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
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
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
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
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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
{"title":"QM/MM Alchemical Free Energy Simulations: Challenges and Recent Developments","authors":"Wei Yang, Q. Cui, Donghong Min, Hongzhi Li","doi":"10.1016/S1574-1400(10)06004-4","DOIUrl":"https://doi.org/10.1016/S1574-1400(10)06004-4","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"6 1","pages":"51-62"},"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)06004-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56636098","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
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
{"title":"Deciphering Structural Fingerprints for Metalloproteins with Quantum Chemical Calculations","authors":"Yan Ling, Yong Zhang","doi":"10.1016/S1574-1400(10)06005-6","DOIUrl":"https://doi.org/10.1016/S1574-1400(10)06005-6","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"6 1","pages":"64-77"},"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)06005-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56636116","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
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