2011 Computational Aspects - Biomolecular NMR Gordon Research Conference

描述(申请人提供)：核磁共振波谱是研究生物分子结构、功能和动力学的最强大的生物物理技术之一。该提案要求部分支持将于2011年5月22日至27日在意大利Il Ciocco举行的戈登研究会议，主题是“生物分子核磁共振的计算方面”。这次会议的广泛和长期目标是促进计算科学家和实验科学家之间的交流，以促进核磁共振光谱学应用于生物分子的领域。由于新的计算方法和新的实验技术的结合，在探索生物分子行为的迄今无法触及的方面的核磁共振方面取得了惊人的进展。这次会议的具体目标是召集40位演讲者和总共150名研究人员，在相对孤立的环境中举行为期五天的会议。该计划将有九个主要主题，涵盖生物分子核磁共振光谱学的前沿进展，将生物分子行为的计算机模拟与实验结果进行比较，并探索将核磁共振与互补技术相结合的潜力。将举行特别会议，讨论大蛋白质和络合物的结构确定，无序蛋白质，结构和动力学与功能的联系，固体核磁共振方法的改进，来自顺磁中心的新数据，将核磁共振数据与SAXS、X射线结晶学和EPR相结合，内部分子动力学分析，改进的数据分析和处理方法，以及核磁共振灵敏度的提高。额外的海报会议将允许所有参与者为这些主题做出贡献。近年来，欧洲在生物分子核磁共振领域做出了巨大的科学贡献和投资。因此，意大利的会议地点非常适合欧洲、北美、亚洲和澳大利亚科学家分享新的发展。这次会议的意义在于，它是唯一一次将核磁共振和非核磁共振实验科学家与计算科学家聚集在一起，以讨论和推进在基础和应用生物医学研究中具有广泛应用的领域。这些进展有望产生新的和更好的方法来表征和理解生物分子的特性和功能。具体的生物医学应用包括药物靶点的识别和表征、药物筛选和代谢组学。 公共卫生相关性：了解生物大分子的形状和运动是了解生物分子在健康和病理情况下功能的先决条件。核磁共振光谱学在这方面产生了独特的见解，它依赖于许多日益复杂的计算方法来确定生物分子结构、它们的络合物和动力学。本次会议涵盖的这些领域的进展将提供必要的工具，以确定和了解药物靶标的功能，筛选药物，并优化治疗各种疾病的药物。

DESCRIPTION (provided by applicant): Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful biophysical techniques for studying biomolecular structure, function and dynamics. This proposal requests partial support for a Gordon Research Conference on "Computational Aspects of Biomolecular NMR" to be held in Il Ciocco, Italy, May 22-27, 2011. The broad and long-term goal of this conference is to foster exchange between computational and experimental scientists in order to advance the field of NMR spectroscopy as applied to biomolecules. Spectacular progress in NMR to probe hitherto inaccessible aspects of biomolecular behavior has regularly resulted from the combination of new computational methodology and new experimental techniques. The specific aims of this meeting will be to convene 40 speakers and a total of 150 researchers for a five-day conference in a relatively isolated setting. The program will have nine main topics that cover cutting-edge advances in biomolecular NMR spectroscopy, compare computer simulations of biomolecular behavior with experimental results and explore the potential of combining NMR with complementary techniques. Specific sessions will be held on structure determination of large proteins and complexes, disordered proteins, connecting structure and dynamics with function, improvements in solids NMR methods, new data form paramagnetic centers, integrating NMR data with SAXS, X-ray crystallography, and EPR, analysis of internal molecular dynamics, improved data analysis and processing methods, and improvements in NMR sensitivity. Additional poster sessions will permit all participants to contribute to these topics. In recent years, Europe has made enormous scientific contributions and investments into the field of biomolecular NMR. Thus, the conference location in Italy is ideally suited for sharing new developments between European, North American, Asian and Australian scientists. The significance of this conference stems from the fact that it is the only one that brings together NMR and non-NMR experimental scientists with computational scientists in order to discuss and advance a field that has broad applications in basic and applied biomedical research. Such advances are expected to yield new and better methods for characterizing and understanding biomolecular properties and function. Specific biomedical applications comprise identification and characterization of drug targets, drug screening and metabolomics. PUBLIC HEALTH RELEVANCE: Knowledge of the shape and motions of biomacromolecules is a prerequisite for understanding biomolecular function both in healthy and pathological situations. NMR spectroscopy, which yields unique insights in this respect, relies on many increasingly sophisticated computational methods to determine biomolecular structures, their complexes and dynamics. Advances in these areas, covered by this conference, will provide the tools necessary to identify and understand the function of drug targets, screen for drugs and optimize drugs for a wide range of diseases.