Structural Studies and Methodologies in Chemistry and Molecular Biology

建议购买一台SGI Origin 2000计算机，以便在化学和结构生物学等计算要求很高的领域进行研究。该计算资源将专门用于以下研究领域：(1)发展和应用改进的计算程序（即直接方法）来确定通过x射线衍射获得数据的大分子的结构，(2)应用基于量子力学的方法来帮助解释瞬态物质的x射线衍射研究，(3)发展和应用混合量子力学和分子力学方法来研究凝聚态分子的理论研究，(4)发展和应用改进的计算方法来确定大分子系统的结构和能量学。计算设备将由布法罗大学计算研究中心维护。这是一个新的中心，旨在广泛刺激和促进纽约州立大学布法罗分校的大规模计算研究。

The purchase of an SGI Origin 2000 computer is proposed to enable research in computationally demanding areas of chemistry and structural biology. This computational resource will be dedicated to the following research areas: (1) development and application of improved computational procedures (i.e., direct methods) for determining structures of very large molecules in which data were obtained by X-ray diffraction, (2) application of quantum mechanical based methods to aid the interpretation of X-ray diffraction studies of transient species, (3) development and application of hybrid quantum mechanical and molecular mechanical methods for theoretical studies of molecules in condensed phases, and (4) development and application of improved computational methods for determining the structure and energetics of large molecular systems. The computational facility will be maintained by the Center for Computational Research at the University at Buffalo. This is a new Center created to broadly stimulate and facilitate large-scale computational research at SUNY-Buffalo.