High Performance Computer System for Molecular Modeling

描述(由申请人提供)： 本提案的目的是获得对高性能计算机系统(HPCS)的支持，该系统将使一个由10名独立调查人员(COI)组成的财团及其研究小组能够在康奈尔大学威尔医学院(WMC)的结构生物学和生物分子建模的各个领域开展NIH支持的和其他同行审查的项目。参与的研究人员代表了从研究助理教授到正教授的所有学术级别，并隶属于WMC研究生院的三个系(生物化学：Clay Bracken，David Eliezer，Sulin酱，Chris Lima，Benoit Roux，Hao Wu；生理学和生物物理学：Olaf Andersen，Ernest Mehler，Harel Weinstein；微生物学和免疫学：Diana Murray)。 WMC目前在结构生物学和生物分子建模方面的研究涉及的生物学问题非常广泛，包括一系列具有重要意义的问题，如细胞膜的结构和功能，信号转导和催化活性的传递和调节的分子基础，核酸复制和凋亡的机制，以及蛋白质折叠的热力学和动力学，以及与神经退行性疾病有关的错误折叠状态的表征。 为了在同行审查中被认为有高度价值的项目取得重大进展，我们寻求专门和有效地访问增强的本地计算资源，该资源由具有并行能力、大容量内存和高速性能的最先进的硬件和软件组成。只要有适当的计算资源，联盟成员之间的科学协同提供了一个极好的机会，可以超越我们目前的能力，显著提高研究项目涵盖的计算生物学各个方面的范围、重要性、有效性和概念影响。

DESCRIPTION (provided by applicant): The aim of the present proposal is to obtain support for the acquisition of a high performance computer system (HPCS) that will enable a consortium of 10 independent investigators (COI) and their research group to carry out NIH supported and other peer-reviewed projects in various areas of Structural Biology and Biomolecular Modeling at the Weill Medical College (WMC) of Cornell University. The investigators involved represent all academic ranks, from Research Assistant Professor to Full Professor, and are affiliated to three Departments of the Graduate School of WMC (Biochemistry: Clay Bracken, David Eliezer, Sulin Jiang, Chris Lima, Benoit Roux, Hao Wu; Physiology and Biophysics: Olaf Andersen, Ernest Mehler, Harel Weinstein; Microbiology and Immunology: Diana Murray). The scope of the biological problems addressed by the current research in Structural Biology and Biomolecular Modeling at WMC is very broad, encompassing a wide range of issues of high significance, such as, structure and function of the cell membrane, molecular basis for the transmission and regulation of signaling transduction and catalytic activity, mechanism of nucleic acids replication and apoptosis, as well as thermodynamics and kinetics of protein folding and characterization of misfolded states involved in neurodegenerative disease. To achieve significant progress in the projects considered highly meritorious in peer review, we seek dedicated and efficient access to an enhanced local computation resource composed of state-of-the-art in hardware and software with parallel capability, large memory, and high speed performance. Provided the appropriate computational resources become available, the scientific synergy among the consortium members offers a fantastic opportunity to move beyond our present capability and enhance significantly the scope, importance, validity and conceptual impact of the various aspects computational biology covered by the research projects.