SOLVENT EFFECTS IN A MULTI-DOMAIN PROTEIN SYSTEM

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 我们用蛋白质PDC-109中两个区域的两个质心的距离来计算平均力的势。在周期边界条件下，我们使用了3000个水分子的热力学积分。为了比较显式和隐式模型的计算结果，我们还使用推广的Born方法和Poisson-Boltzmann方法实现了两种隐式模型计算。考虑到同一区域不同取向的影响，我们在不同情况下进行了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.