SOLVENT EFFECTS IN A MULTI-DOMAIN PROTEIN SYSTEM

多域蛋白质系统中的溶剂效应

• 批准号: 7723145
• 负责人: H-Y KIM
• 金额: $ 0.05万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-08-01 至 2009-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7723145
• 关键词: Computer Retrieval of Information on Scientific Projects Database; Condition; Funding; Grant; Institution; Methods; Modeling; Research; Research Personnel; Resources; Solvents; Source; System; Tertiary Protein Structure; Thermodynamics; United States National Institutes of Health; Water; phosducin

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. We calculate a potential of mean force as a distance of two centers of masses of two domains in a protein PDC-109. We use a thermodynamic integration with 3000 water molecules in a periodic boundary condition. To compare between explicit and implicit model results, we also implement two implicit model calculations using a generelized Born and Poisson-Boltzmann methods. Considering the effect of different orientations of one domain, we conduct PMF calculations in different cases.

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 我们计算了一个潜在的平均力作为一个蛋白质PDC-109中的两个结构域的两个质量中心的距离。我们使用的热力学积分与3000水分子在一个周期性的边界条件。为了比较显式和隐式模型的结果，我们还实现了两个隐式模型计算使用generelizedBorn和Poisson-Boltzmann方法。考虑到一个畴的不同取向的影响，我们进行了不同情况下的PMF计算。