Determining Molecular Structures over the Web via SnB
Russ Miller Principal Investigator
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9721373<br/>Miller<br/><br/>This proposal will design and implement an efficient Web server that will provide a critical resource for the determination of molecular crystal structures. Crystallographers will utilize this Web site to run a computationally-intensive direct-methods program (SnB) in an effort to solve difficult molecular structures. <br/><br/>The new version of the SnB program includes a Java-based graphical user interface (GUI) and a computational engine that is significantly more efficient than the one included with the previous version of the program. As the Shake-and Bake project, upon which SnB is based, is quite active, and as new application domains for SnB continue to materialize, significant advances will also be made to the SnB program. Such advances include the handling of multiple data sets, the application to derivative data, compatibility with other input and output formats, optimizations for efficiency, advances in the pre- and post-processing of data, and so forth. <br/><br/>The SnB program is computationally intensive, and few laboratories have the facilities necessary to run it on important/difficult structures of significant size. This Web site will satisfy the needs of a significant population by providing a state-of-the-art program coupled to a reasonable computational platform, The site is powered by a multiprocessor machine that provides security, which is important in this setting due to the proprietary nature of many data sets. In addition, a flexible queuing system will be developed and employed that will prioritize job submissions.<br/><br/>SnB has proven to be critical to the crystallographic and medical communities. For example, it has been used to determine the structure of vancomycin; an antibiotic typically regarded as "the last line of defense against bacteria." This structure determination allows for the possibility of designing a new form of the drug that will circumvent the resistance problem and preserve the last-resort utility of vancomycin.