New conformational sampling and large-scale electronic structure techniques: applications to polypeptide structure, proton transport, and dynamics of silicate melts

新构象采样和大规模电子结构技术：在多肽结构、质子传输和硅酸盐熔体动力学中的应用

• 批准号: 0310107
• 负责人: Mark Tuckerman
• 金额: --
• 依托单位: New York University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-08-01 至 2007-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0310107&HistoricalAwards=false
• 关键词: New; conformational; sampling; large; scale

Professor Mark Tuckerman, of New York University, is supported by Theoretical and Computational Chemistry to perform quantum-mechanical-based investigations on the structure of polypeptides, proton transport and the dynamics of silicate melts. A significant component of this research deals with general algorithmic issues that currently limit the efficiency of such calculations. The research deals with developing on-the-fly force techniques that allow one to treat the atomic and vibrational degrees of freedom semiclassically or quantum-mechanically using forces that are determined from quantum-mechanical treatment of the electronic degrees of freedom. Particular emphasis is on development of descrete-variational grids for solution of Schrodinger's equation and numerical scaling techniques that facilitate the simulation of uncommon events. The effort also aims at the calculation of localized orthogonal molecular orbitals.This work deals with development of new computational algorithms that will be used to study the seemingly disparate technical problems confronted in the design of fuel cells, the simulation of biological molecules and the storage of nuclear waste materials. The common problem associated with these three topics is that one is most interested in understanding processes that, in relation to electronic interaction, occur infrequently and in determining how to control the rate of these processes.

纽约大学的马克·塔克曼教授在理论和计算化学的支持下，对多肽结构、质子输运和硅酸盐熔体动力学进行基于量子力学的研究。 这项研究的一个重要组成部分涉及目前限制此类计算效率的一般算法问题。该研究涉及开发动态力技术，该技术允许人们使用通过电子自由度的量子力学处理确定的力以半经典或量子力学方式处理原子和振动自由度。 特别强调的是开发用于解决薛定谔方程的离散变分网格和有助于模拟不常见事件的数值缩放技术。这项工作还旨在计算局域正交分子轨道。这项工作涉及新计算算法的开发，该算法将用于研究燃料电池设计、生物分子模拟和生物分子存储中面临的看似不同的技术问题。核废料。 与这三个主题相关的常见问题是，人们最感兴趣的是理解与电子交互相关的不经常发生的过程以及确定如何控制这些过程的速率。