Molecular Computation Core Research Facility

分子计算核心设施(MCCF)的目标是在 蒙大拿大学及其项目调查人员拥有一个集成了计算能力的发现平台 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提供了 帮助调查人员设计和实施研究的计算资源、培训和专业知识 使用MCCF资源进行理论建模的策略。MCCF在以下方面具有特殊的专长 基于结构的配基设计、分子动力学和配基对接。核心支持计算 量子力学计算和大量其他计算工具和方法，以提供 研究人员可以选择以高效率和低成本的方式实现他们的个人研究目标。 合作是MCCF设计的研究战略的核心。也就是说，它的理论性质是 MCCF的研究通常需要实验验证，这是其长期理念的基础 推广迭代计算和实验方法。基金的具体目标是：1、 提供知情指导，帮助蒙大拿大学CBSD社区的调查人员 制定针对其个人研究需求进行优化的高效计算策略，并给出稳定的 获得计算工具、培训和专业知识，这将继续帮助调查人员实现其 以及时和具有成本效益的方式实现研究目标；2、维护现有核心基础设施，并 适当扩展核心的计算能力，以满足调查人员的研究需求；3、 与Cobre项目调查人员和研究核心合作，设计和实施集成 计算和生物物理战略，以实现其研究目标；以及4，继续与 大蒙大拿大学社区，通过提供研讨会突出特定的能力 计算工具，并通过CBSD核心奖学金方案提供密集的个人培训， 并接入国家XSEDE超级计算机网络。

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.