SUPER COMPUTER SIMULATIONS OF LIQUIDS & PROTEINS

超级计算机模拟液体

• 批准号: 6411696
• 负责人: RONALD LEVY
• 金额: $ 1.29万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-12-01 至 2001-11-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6411696
• 关键词: biological products; biomedical resource; computers; nuclear magnetic resonance spectroscopy; proteins; technology /technique

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.

我实验室的研究是以计算机为中心的 液体和蛋白质的模拟。 这些模拟被用来 为了更好地了解溶剂化如何影响各种 化学和生物化学过程。 我们的液体目前的重点 状态模拟是双重的：（a）算法的发展， 大规模并行计算机上的超大型液态模拟 其包括用于治疗长程相互作用的新方法， (b)极化效应的模拟。 有四个正在进行的 蛋白质模拟项目在我的实验室：（一）计算 通过显式溶剂模型模拟得到的蛋白质pKa变化， (b)的热力学和结构性质的表征 蛋白质溶剂化壳，（c）计算机模拟 蛋白质-配体相互作用，和（d）蛋白质的测定 结构和动力学从模拟和NMR数据。 这是一 我实验室所有项目的总体方案。