Molecular Modeling of Polyelectrolyte Solutions

威斯康星州大学的Arun Yethiraj得到了理论和计算化学项目的一项奖励，以开展关于分子建模方法发展的研究。这项研究的目的是为聚电解质开发化学上真实的模型，这些模型包含了高水平的细节，但仍然适用于现实分子量的大规模计算。这将通过适应这个问题的疏水效应的研究和在生物系统的模拟的最新进展来实现。这项工作通过阐明重要的生物过程的分子基础而产生广泛的影响。 Yethiraj还在为一门荣誉新生课程开发一个教学模块，该模块将这项研究的结果与高吸水性聚合物的惊人实验相结合。 这项工作也通过参与这项工作的学生的专业发展产生了广泛的影响。

Arun Yethiraj of the University of Wisconsin is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of molecular modeling methods for polyelectrolyte solutions. The research is aimed at developing chemically realistic models for polyelectrolyes that incorporate a high level of detail, but are nevertheless amenable to large-scale computation for realistic molecular weights. This will be achieved by adapting to this problem recent advances in the study of the hydrophobic effect and in the simulation of biological systems.The work is having a broad impact by illuminating the molecular basis of important biological processes. Yethiraj is also developing a teaching module for an honors freshman course that incorporates results of this research using striking experiments on super-absorbent polymers. The work is also having a broad impact through the professional development of students involved in the work.