Molecular Computation Core Research Facility

分子计算核心研究设施

• 批准号: 9322421
• 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
• 资助国家: 美国
• 起止时间: 至
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/9322421
• 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; Laboratories; Ligands; Methods; Molecular Computations; Montana; Nature; Philosophy; Quantum Mechanics; Research; Research Infrastructure; 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）的目标是提供更大的CBSD社区， 蒙大拿大学及其项目研究人员与一个发现平台， 化学和生物信息学与实验室衍生的数据集。为了实现这一目标，MCCF提供 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在以下方面具有特殊专长： 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 量子力学计算和广泛的其他计算工具和方法， 研究人员可以选择以有效和具有成本效益的方式实现其个人研究目标。 合作是在MCCF设计的研究战略的核心。也就是说， 在军事指挥控制框架内进行的研究通常需要进行实验验证，这是其长期以来的基本理念的基础 促进迭代计算和实验方法。MCCF的具体目标是：1， 提供知情的指导，以帮助蒙大拿大学更大的CBSD社区的研究人员 制定有效的计算策略，优化他们的个人研究需求，并给予稳定的 获得计算工具，培训和专业知识，将继续帮助研究人员实现他们的目标。 以及时和具有成本效益的方式实现研究目标; 2，维护当前的核心基础设施， 适当扩大核心的计算能力，以满足研究者的研究需求; 3， 与COBRE项目调查员和研究核心合作，设计和实施集成 计算和生物物理战略，以实现其研究目标;和4，继续接触到 更大的蒙大拿大学社区通过提供研讨会，突出具体的能力， 计算工具，并通过CBSD核心奖学金计划提供密集的个人培训， 并能进入国家XSEDE超级计算机网络