The RPI Exploratory Center for Cheminformatics (RMI)

RPI 化学信息学探索中心 (RMI)

• 批准号: 7472067
• 负责人: Curt Mark Breneman
• 金额: $ 36.4万
• 依托单位: RENSSELAER POLYTECHNIC INSTITUTE
• 依托单位国家: 美国
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-09-23 至 2009-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7472067
• 关键词: Address; Algorithms; Applications Grants; Area; Belief; Bioinformatics; Biotechnology; Categories; Cell Nucleus; Chemicals; Chemistry; Class; Classification; Communities; Computer software; Computers; Data; Data Set; Decision Making; Descriptor; Development; Educational workshop; Effectiveness; Environment; Evaluation; Faculty; Funding; Generations; Generic Drugs; Grant; Hybrids; Industry; Institution; Interdisciplinary Study; Knowledge; Laboratories; Location; Machine Learning; Methodology; Methods; Mining; Modeling; Molecular; Molecular Bank; Molecular Medicine; Molecular Structure; Online Systems; Pattern Recognition; Pharmacotherapy; Pilot Projects; Preparation; Process; Property; Purpose; Range; Relative (related person); Research; Research Personnel; Research Project Grants; Resources; Science; Scientist; Screening procedure; Seeds; Site; Specialist; Structure; Students; Sum; TNFRSF5 gene; Techniques; Testing; Travel; Validation; Vision; Work; base; chemical property; cheminformatics; computer center; computer science; concept; data mining; design; in vitro Assay; interdisciplinary approach; knowledge base; model development; organizational structure; predictive modeling; symposium; tool; training project

项目成果

The membrane complex between transducin and dark-state rhodopsin exhibits large-amplitude interface dynamics on the sub-microsecond timescale: insights from all-atom MD simulations.

转导蛋白和暗态视紫红质之间的膜复合物在亚微秒时间尺度上表现出大幅界面动力学：来自全原子 MD 模拟的见解。

• DOI: 10.1016/j.jmb.2010.02.032
• 发表时间: 2010
• 期刊: Journal of molecular biology
• 影响因子: 5.6
• 作者: Sgourakis,NikolaosG;Garcia,AngelE
• 通讯作者: Garcia,AngelE

Binding affinity prediction with property-encoded shape distribution signatures.

• DOI: 10.1021/ci9004139
• 发表时间: 2010-02-22
• 期刊: Journal of chemical information and modeling
• 影响因子: 5.6
• 作者: Das S;Krein MP;Breneman CM
• 通讯作者: Breneman CM

PESDserv: a server for high-throughput comparison of protein binding site surfaces.

PESDserv：用于蛋白质结合位点表面高通量比较的服务器。

• DOI: 10.1093/bioinformatics/btq288
• 发表时间: 2010
• 期刊: Bioinformatics (Oxford, England)
• 作者: Das,Sourav;Krein,MichaelP;Breneman,CurtM
• 通讯作者: Breneman,CurtM

Rank order entropy: why one metric is not enough.

排序熵：为什么一个指标是不够的。

• DOI: 10.1021/ci200170k
• 发表时间: 2011
• 期刊: Journal of chemical information and modeling
• 影响因子: 5.6
• 作者: McLellan,MargaretR;Ryan,MDominic;Breneman,CurtM
• 通讯作者: Breneman,CurtM