Structural Studies and Methodologies in Chemistry and Molecular Biology
Russ Miller Principal Investigator
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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.