Determining Molecular Structures over the Web via SnB

9721373 Miller该提案将设计和实现一个高效的Web服务器，为确定分子晶体结构提供关键资源。 晶体学家将利用这个网站运行一个计算密集型直接方法程序（SnB），以解决困难的分子结构。 新版本的SnB程序包括一个基于Java的图形用户界面（GUI）和一个计算引擎，该引擎比上一版本的程序效率高得多。由于SnB所基于的Shake-and Bake项目相当活跃，并且随着SnB的新应用领域不断实现，SnB计划也将取得重大进展。 这些进步包括多个数据集的处理、衍生数据的应用、与其他输入和输出格式的兼容性、效率优化、数据预处理和后处理的进步等等。 SnB程序是计算密集型的，并且很少有实验室具有在重要/困难的显著尺寸结构上运行它所需的设施。 该网站将通过提供与合理的计算平台相耦合的最先进的程序来满足大量人口的需求。该网站由提供安全性的多处理器机器提供动力，由于许多数据集的专有性质，这在此设置中非常重要。此外，还将开发和采用灵活的排队系统，以优先考虑作业提交。SnB已被证明对晶体学和医学界至关重要。 例如，它已被用来确定万古霉素的结构;抗生素通常被认为是“抵抗细菌的最后一道防线”。“这种结构的确定允许设计一种新形式的药物，将绕过耐药性问题，并保留万古霉素的最后手段效用的可能性。

9721373MillerThis 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. 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. 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.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.