Computer System for Biophysical Chemistry

该提案描述了生物物理化学领域的计算研究，将由六名参与的共同研究者进行。请拨经费购买生物物理化学计算设施的中央处理器升级设备。所需设备将用于的项目包括：生物聚合物结构和动力学的计算机模拟、双螺旋DNA的碱基序列效应、金属有机配合物的分子轨道研究、金属酶的电子反应机制、病毒的晶体学研究和蛋白质的核磁共振研究。对CPU升级和图形超级工作站的需求是基于这些项目的计算密集型性质，以及对复杂分子系统计算结果的实时可视化的需求。这些设备的增加将维持罗格斯大学在过去几年中建立的最先进的生物物理化学计算设施。

This proposal describes computational research in the area of biophysical chemistry to be carried out by the six participating co-investigators. Funding is requested to purchase a CPU upgrade for the computational facilities for biophysical chemistry. The projects for which the requested equipment will be used include: Computer Simulations of Biopolymer Structure and Dynamics, Base Sequence Effects in Double Helical DNA, Molecular Orbital Studies of Metalloorganic Complexes, Electronic Reaction Mechanisms in Metalloenzymes, Crystallographic Studies of Viruses, and NMR Studies of proteins. The need for the CPU upgrade and graphics superworkstation is based on the computationally intensive nature of these projects, and the need for visualization of the computed results concerning complex molecular systems in real time. The addition of this equipment will maintain the state-of-the-art computational facilities for biophysical chemistry at Rutgers which have been built up over the past several years.