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

纽约大学的Mark塔克曼教授在理论和计算化学的支持下，对多肽的结构、质子传输和硅酸盐熔体的动力学进行了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，允许使用从电子自由度的量子力学处理确定的力半经典或量子力学地处理原子和振动自由度。 特别强调的是离散变分网格的发展薛定谔方程的解决方案和数值缩放技术，促进不寻常事件的模拟。这项工作的目的还在于计算定域正交分子轨道。这项工作涉及开发新的计算算法，用于研究燃料电池设计、生物分子模拟和核废料储存中面临的看似完全不同的技术问题。 与这三个主题相关的共同问题是，人们最感兴趣的是理解与电子交互有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。

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.