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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）提供研究社区的中心