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

该仪器是一台高性能计算机(HPC)，它加入了HPC研究联盟的本科计算化学(水星)资源，并使另外13个研究小组受益，将联盟扩大到41个不同机构的47名计算化学家和物理学家。其目标是增加本科生参与并受益于这一激励和高产出环境的人数。这些项目利用计算化学的工具来解决重要的研究问题，并在2001年授予的最初MRI赠款的进展和势头的基础上再接再厉，该赠款允许该财团购买HPC，并协助在成员机构正式建立严格的、可访问的研究方案。该联盟拥有计算化学方面的研究项目，涵盖生物化学、生物、生物无机、生物物理、环境、无机、材料、机器学习、纳米粒子、物理、物理有机、光化学、聚合物和溶剂化效应等领域。利用HPC资源的项目包括：基础研究，旨在设计更好的固态电池，开发更好的热能存储系统，了解非共价相互作用如何影响材料科学和大气化学，了解细丝的生物力学特性，了解内在无序蛋白质如何影响更具结构的蛋白质和DNA，了解轮状病毒病理的功能决定因素，解释高能串联质谱仪中发生的反应动力学，为染料敏化太阳能电池开发更好的锚定基团，了解分子拥挤对酶抑制的作用，该项目由重大研究工具计划和既定的激励竞争性研究计划(EPSCoR)共同资助。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.