SIMULATION OF HEAT CAPACITIES OF PROTEINS

描述：（改编自申请人摘要）夏普博士计划 模拟热容量变化，众所周知，这对蛋白质很重要 折叠和配体结合，但很难通过直接分子生物学研究， 动力学仿真 他将开发一种计算水合作用的方法 热容量，使用随机网络和显式 水模型继续前期工作，该方法将首先 应用于小溶质，以在分子水平上理解为什么极性 而非极性基团具有相反的水合比热。 从含有极性和非极性基团的化合物着手， 研究者将研究热容的可加性。 快速 水化热容量的一般计算将被开发， 比简单的面积法更准确;它将在蛋白质上进行测试 其展开的热容量已被精确测定。 方法来评估链构型的贡献也将 开发用于处理蛋白质-配体结合等情况， 大的热容变化来自部分蛋白质折叠。

DESCRIPTION: (Adapted from applicant's abstract) Dr. Sharp plans to simulate heat capacity changes, well-known to be important for protein folding and ligand binding, yet difficult to study by direct molecular dynamics simulation. He will develop a method to calculate hydration heat capacities, using a combination of the random network and explicit water models. Continuing preliminary work, the method will first be applied to small solutes, to understand at a molecular level why polar and non-polar groups have opposite specific heats of hydration. Proceeding with compounds that contain both polar and non-polar groups, the investigator will study the additivity of heat capacities. A rapid general calculation of hydration heat capacities will be developed that is more accurate than simple area methods; it will be tested on proteins whose heat capacities of unfolding have been accurately determined. Methods to evaluate chain configurational contributions will also be developed to deal with situations such as protein-ligand binding, where large heat capacity changes come from partial protein folding.