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

基本信息

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

项目摘要

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（Mark Tuckerman）教授得到了理论和计算化学的支持，以对多肽，质子运输和硅酸盐融化动力学的结构进行基于量子力学的研究。这项研究的重要组成部分涉及一般算法问题，这些问题目前限制了此类计算的效率。该研究涉及开发的直立力量技术，这些技术允许人们使用由量子力学处理电子度的量子力学处理来确定的半经典或量子力学的原子和振动度。特别强调的是用于解决施罗丁方程和数值缩放技术解决方案的解剖网格的开发，从而促进了不常见事件的模拟。这项工作还旨在计算局部正交分子轨道。这项工作涉及新的计算算法的开发，这些算法将用于研究燃料电池设计中面临的看似不同的技术问题，生物分子的模拟，生物分子的模拟和核废料的存储。与这三个主题相关的常见问题是，一个最感兴趣的是了解与电子相互作用有关的过程，并且在确定如何控制这些过程速率时发生。