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Molecular Computation Core Facility

分子计算核心设施

基本信息

批准号：
10684919
负责人：
BRUCE E BOWLER
金额：
$ 11.49万
依托单位：
UNIVERSITY OF MONTANA
依托单位国家：
美国
项目类别：
财政年份：
2021
资助国家：
美国
起止时间：
2021-08-10 至 2026-07-31
项目状态：
未结题

来源：
https://reporter.nih.gov/project-details/10684919
关键词：
Acceleration Address Area Biochemistry Biophysics Centers of Research Excellence Charge Collaborations Communities Complement Computer Models Computer software Consultations Contract Services Core Facility Data Data Set Docking Drug Design Educational workshop Ensure Environment Feedback Fluorescence Spectroscopy Goals Individual Infrastructure Investigation Laboratories Libraries Ligands Methods Mission Modeling Molecular Computations Montana Nature Phase Positioning Attribute Process Proteins Quantum Mechanics Research Research Personnel Resources Services Structure System Techniques Testing Training Universities X-Ray Crystallography base cluster computing comparative computerized tools computing resources cost effective deep learning algorithm design in silico insight molecular dynamics molecular mechanics operation programs receptor synergism tool user friendly software

项目摘要

The Molecular Computation Core Facility (MCCF) provides the research community at the Center for Biomolecular Structure and Dynamics (CBSD) an environment tuned to address and facilitate their computational biochemistry investigations. The focus of the Core is to provide informed guidance to help investigators design and implement computational modeling strategies that appropriately and efficiently meet their research needs. To accomplish this goal, we offer our expertise, for both contracted services and training, in our expanding library of leading-edge modeling and discovery software platforms, including for structure-based drug design, traditional and accelerated molecular dynamics, ligand-receptor docking, quantum mechanics calculations, and comparative protein modeling. Our wide array of tools is matched with powerful, computation-oriented hardware, providing CBSD-affiliated investigators with ample resources and options to reach their research goals. Due to the theoretical nature of research at the MCCF, we promote computation strategies that integrate feedback from experimental methods. This approach not only helps validate in silico models, but also complements experimental data by providing insights into functionally relevant aspects of a system that are inaccessible to experimental approaches such as X-ray crystallography and fluorescence spectroscopy. The synergy from integrating theoretical and empirical approaches uniquely positions the MCCF to drive collaborative efforts between CBSD-affiliated researchers and other Core facilities.

分子计算核心设施（MCCF）为中心的研究社区提供生物分子结构和动力学（CBSD）是一个经过调整的环境，旨在解决和促进他们的研究计算生物化学研究。核心的重点是提供明智的指导帮助研究人员设计和实施适当且可行的计算建模策略有效满足他们的研究需求。为了实现这一目标，我们为双方提供我们的专业知识合同服务和培训，在我们不断扩大的前沿建模和发现库中软件平台，包括基于结构的药物设计、传统和加速分子动力学、配体-受体对接、量子力学计算和比较蛋白质造型。我们广泛的工具与强大的、面向计算的硬件相匹配，提供 CBSD 附属研究人员拥有充足的资源和选择来实现他们的研究目标。由于鉴于 MCCF 研究的理论性质，我们提倡整合计算策略实验方法的反馈。这种方法不仅有助于在计算机模型中进行验证，而且还有助于通过提供对系统功能相关方面的见解来补充实验数据 X射线晶体学和荧光等实验方法无法实现光谱学。理论和实证方法相结合的协同作用使 MCCF 旨在推动 CBSD 附属研究人员与其他核心设施之间的合作。