Molecular Computation Core Research Facility

分子计算核心研究设施

• 批准号: 10004083
• 负责人: Nicholas R. Natale
• 金额: $ 9.88万
• 依托单位: UNIVERSITY OF MONTANA
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-01 至 2023-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/10004083
• 关键词: Bioinformatics; Biophysics; Centers of Research Excellence; Collaborations; Communities; Computing Methodologies; Core Facility; Data Set; Docking; Educational workshop; Fellowship; Fellowship Program; Goals; Individual; Infrastructure; Laboratories; Ligands; Methods; Molecular Computations; Montana; Nature; Philosophy; Quantum Mechanics; Research; Research Personnel; Resources; Structure; Supercomputing; Theoretical model; Time; Training; Universities; Validation; base; computational chemistry; computerized tools; computing resources; cost effective; design; molecular dynamics; quantum computing; research facility; supercomputer; synergism

The goal of the Molecular Computational Core Facility (MCCF) is to provide the greater CBSD community at the University of Montana and its Project Investigators with a discovery platform that integrates computational chemistry and bioinformatics with laboratory-derived data sets. To accomplish this, the MCCF offers the computational resources, training, and expertise to help investigators design and implement research strategies that involve theoretical modeling using MCCF resources. The MCCF has particular expertise in structure-based ligand design, molecular dynamics and ligand docking. The Core supports computational quantum mechanics calculations and a broad array of other computational tools and methods to provide investigators with options to reach their individual research goals in an efficient and cost-effective manner. Collaboration is at the core of research strategies designed in the MCCF. That is, the theoretical nature of research in the MCCF usually necessitates experimental validation, underpinning its long-standing philosophy to promote iterative computational and experimental methods. The specific aims of the MCCF are: 1, to provide informed guidance to help investigators in the greater CBSD community at the University of Montana to formulate efficient computational strategies optimized for their individual research needs, and to give stable access to the computational tools, training, and expertise that will continue to help investigators attain their research goals in a timely and cost-effective manner; 2, to maintain current Core infrastructure, and to appropriately expand the Core's computational capabilities to meet the research needs of investigators; 3, to collaborate with COBRE Project Investigators and research Cores to design and implement integrated computational and biophysical strategies to realize their research goals; and 4, to continue to reach out to the greater University of Montana community by offering workshops highlighting the capabilities of specific computational tools, and by offering intense individual training through the CBSD Core Fellowship Program, and access to the National XSEDE supercomputer network.

分子计算核心设施（MCCF）的目的是为更大的CBSD社区提供 蒙大拿大学及其项目调查员的发现平台，该平台集成了计算 具有实验室衍生的数据集的化学和生物信息学。为此，MCCF提供了 计算资源，培训和专业知识，以帮助研究人员设计和实施研究 涉及使用MCCF资源的理论建模的策略。 MCCF在 基于结构的配体设计，分子动力学和配体对接。核心支持计算 量子力学计算以及提供的其他计算工具和方法 调查人员的选择，以有效且具有成本效益的方式实现其个人研究目标。 协作是MCCF设计的研究策略的核心。也就是说，理论性质 在MCCF中进行的研究通常需要实验验证，并为其长期的理念提供了基础 促进迭代计算和实验方法。 MCCF的具体目的是：1， 提供知情指导，以帮助蒙大拿大学大CBSD社区的调查员 制定针对其个人研究需求优化的有效计算策略，并给予稳定 访问计算工具，培训和专业知识，这些工具将继续帮助调查人员获得他们的 及时且具有成本效益的方式研究目标； 2，维持当前的核心基础架构，并 适当地扩大了核心的计算能力，以满足研究人员的研究需求； 3，到 与Cobre项目调查人员和研究核心合作设计和实施综合的 实现其研究目标的计算和生物物理策略；和4，继续与 大型蒙大拿州大学社区通过举办研讨会强调特定的能力 计算工具，以及通过CBSD核心奖学金计划提供激烈的个人培训， 并访问国家XSEDE超级计算机网络。