Equipment: MRI: Track 1 Acquisition of Expansion of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY)

设备： MRI：本科计算化学分子教育和研究联盟扩展的轨道 1 收购 (MERCURY)

• 批准号: 2320718
• 负责人: George Shields
• 金额: $ 30万
• 依托单位: Furman University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-09-15 至 2026-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2320718&HistoricalAwards=false
• 关键词: Equipment; MRI; Track; Acquisition; Expansion

The instrument is a high-performance computer (HPC) which adds to the HPC Research Consortium in Undergraduate computational chemistRY (MERCURY) resources, and enables 13 more research groups to benefit, expanding the consortium to 47 computational chemists and physicists at 41 different institutions. The objective is to increase the number of undergraduate students participating and benefiting from this stimulating and highly productive environment. The projects utilize the tools of computational chemistry to solve significant research problems and build on the progress and momentum of the original MRI grant, awarded in 2001, which allowed the consortium to purchase an HPC and assisted in formally establishing rigorous, accessible research programs at member institutions. The consortium faculty have research programs in computational chemistry, spanning the fields of biochemistry, biological, bioinorganic, biophysical, environmental, inorganic, materials, machine learning, nanoparticles, physical, physical organic, photochemistry, polymers, and solvation effects. Projects utilizing HPC resources include fundamental research aimed at designing better solid state batteries, developing better thermal energy storage systems, understanding how non-covalent interactions impact materials science and atmospheric chemistry, understanding the biomechanical properties of bacterial filaments, learning how intrinsically disordered proteins influence more structured proteins and DNA, understanding the functional determinants of rotavirus pathology, explaining reaction dynamics occurring within high energy tandem mass spectrometry, developing better anchoring groups for dye-sensitized solar cells, understanding the role of molecular crowding on enzyme inhibition, and others.This project is jointly funded by the Major Research Instrumentation program and the Established Program to Stimulate Competitive Research (EPSCoR).This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

该仪器是一款高性能计算机（HPC），在本科计算化学（Mercury）资源中增加了HPC研究联盟，并使另外13个研究小组受益，将财团扩展到47位41个不同机构的47位计算化学家和物理学家。目的是增加参与并受益于这个刺激和高产的环境的本科生的数量。这些项目利用计算化学的工具解决了重大的研究问题，并以2001年授予的原始MRI赠款的进度和动力为基础，该机构允许财团购买HPC并协助正式在会员机构建立严格，可访问的研究计划。该财团的教职员工在计算化学方面拥有研究计划，涵盖生物化学，生物学，生物学，生物物理，环境，无机，材料，机器学习，纳米颗粒，物理，物理有机，光化学，聚合物，聚合物和溶剂化效应。利用HPC资源的项目包括旨在设计更好的固态电池，开发更好的热量能量存储系统，了解非共价相互作用如何影响材料科学和大气化学，了解细菌丝的生物力学特性，学习本质上无序无序的蛋白质如何影响较高的蛋白质和DNA，了解较高的蛋白质和DNA，理解较高的反应病学，以确定腐烂的病理，并确定腐烂的病理学，并确定了腐烂的蛋白质学，并将其解释光谱法，为染料敏化的太阳能电池开发更好的锚固组，了解分子拥挤在酶抑制中的作用，而其他项目则由该项目由主要的研究仪器计划和既定的计划刺激竞争性研究（EPSCOR）共同资助。这项奖项反映了NSF的法定委员和范围的范围，这是通过评估的范围，并具有范围的依据。