SOLVENT EFFECTS IN A MULTI-DOMAIN PROTEIN SYSTEM

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两个质量中心的距离在蛋白质PDC-109的两个结构域。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。

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.