SUPER COMPUTER SIMULATIONS OF LIQUIDS & PROTEINS

我实验室的研究以计算机为中心 液体和蛋白质的模拟。这些模拟正在被使用 为了更好地了解溶剂化如何影响各种 化学和生化过程。我们的液体目前的焦点 状态模拟有两个方面：(A)为 大规模并行计算机上的超大规模液态模拟 其中包括处理远程相互作用的新方法，以及 (B)偏振效应的模拟。有四个正在进行的 我实验室的蛋白质模拟项目：(A)计算 用显式溶剂模型模拟蛋白质中的pKA变化， (B)热力性质和结构性质的表征 蛋白质溶剂化壳层，(C)计算机模拟 蛋白质-配体相互作用，以及(D)蛋白质的测定 从模拟和核磁共振数据中获得结构和动力学。这是一个 我实验室里所有项目的总括提案。

The research in my laboratory is centered around computer simulations of liquids and proteins. The simulations are being used to gain a better understanding of how solvation affects a variety of chemical and biochemical processes. The current focus of our liquid state simulations is twofold: (a) the development of algorithms for very large liquid state simulations on massively parallel computers which include novel methods for treating long range interactions, and (b) simulations of polarization effects. There are four ongoing protein simulations projects in my laboratory: (a) the calculation of pKa shifts in proteins from simulations with explicit solvent models, (b) characterization of the thermodynamic and structural properties of the protein solvation shell, (c) computer simulations of protein-ligand interactions, and (d) determination of protein structure and dynamics from simulations and NMR data. This is an umbrella proposal for all the projects in my laboratory.