MRI: Expansion of the Molecular Education and Research Consortium in Undergraduate Computational ChemistRY (MERCURY) via Addition of High Performance Computers

MRI：通过添加高性能计算机来扩展本科计算化学分子教育和研究联盟 (MERCURY)

基本信息

批准号：
2018427
负责人：
George Shields
金额：
$ 40万
依托单位：
Furman University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2020
资助国家：
美国
起止时间：
2020-10-01 至 2023-09-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2018427&HistoricalAwards=false
关键词：
MRI Expansion Molecular Education Research

项目摘要

This high-performance computer (HPC) adds to the HPC MERCURY resources, and enables 12 more research groups to benefit, expanding the consortium to 38 computational chemists and physicists at 33 different institutions. The consortium is the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY). Its objective is to increase the number of undergraduate students participating and benefiting from this stimulating and highly productive environment. The enabled research projects described utilize the tools of computational chemistry to solve significant problems in chemistry and chemical physics. The Instrument is expected to increase the number of undergraduate students participating and benefiting from this stimulating and highly productive environment. The enabled research projects utilize the tools of computational chemistry to solve significant problems in chemistry and chemical physics. This Instrument expansion builds on the progress and momentum of the 2001 MRI grant, which allowed the consortium to purchase a high-performance computer and assisted in formally establishing rigorous, accessible research programs at the member institutions. The instrument enables research 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.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.

这款高性能计算机（HPC）增加了HPC汞资源，并使更多的研究小组受益，将财团扩展到33位不同机构的38位计算化学家和物理学家。该联盟是本科计算化学（Mercury）的分子教育和研究联盟。它的目标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。启用的研究项目描述了利用计算化学工具来解决化学和化学物理学中的重大问题。预计该工具将增加参与并从这种刺激和高产的环境中受益的本科生的数量。启用研究项目利用计算化学工具解决了化学和化学物理学中的重大问题。该工具的扩展基于2001 MRI赠款的进度和势头，该资助使财团可以购买一台高性能计算机，并协助在会员机构正式建立严格，可访问的研究计划。该仪器能够在计算化学方面进行研究，跨越生物化学，生物学，生物无机，生物物理，环境，环境，无机，材料，材料，机器学习，纳米粒子，物理，物理有机物，光化学，聚合物，聚合物和解决方案的效果。标准。

项目成果

期刊论文数量（199）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

A Modern Twist on an Old Measurement: Using Laboratory Automation and Data Science to Determine the Solubility Product of Lead Iodide

旧测量的现代转变：利用实验室自动化和数据科学来确定碘化铅的溶解度乘积

DOI：
10.1021/acs.jchemed.3c00445
发表时间：
2023
期刊：
Journal of Chemical Education
影响因子：
3
作者：
Norquist, Alexander J.;Jones-Thomson, Gabriel;He, Keqing;Egg, Thomas;Schrier, Joshua
通讯作者：
Schrier, Joshua

Effects of Distal Mutations on Prolyl-Adenylate Formation of Escherichia coli Prolyl-tRNA Synthetase.

DOI：
10.1007/s10930-020-09910-3
发表时间：
2020-10
期刊：
The protein journal
影响因子：
0
作者：
Zajac J;Anderson H;Adams L;Wangmo D;Suhail S;Almen A;Berns L;Coerber B;Dawson L;Hunger A;Jehn J;Johnson J;Plack N;Strasser S;Williams M;Bhattacharyya S;Hati S
通讯作者：
Hati S

Computer Vision in Chemistry: Automatic Titration

化学中的计算机视觉：自动滴定

DOI：
10.1021/acs.jchemed.1c00810
发表时间：
2021
期刊：
Journal of Chemical Education
影响因子：
3
作者：
Kosenkov, Yana;Kosenkov, Dmitri
通讯作者：
Kosenkov, Dmitri

Insights into the Mechanism of Tryptophan Fluorescence Quenching due to Synthetic Crowding Agents: A Combined Experimental and Computational Study.

DOI：
10.1021/acsomega.3c06006
发表时间：
2023-11-28
期刊：
ACS OMEGA
影响因子：
4.1
作者：
Fossum, Carl J.;Johnson, Benjamin O. V.;Golde, Spencer T.;Kielman, Alexis J.;Finke, Brianna;Smith, Macey A.;Lowater, Harrison R.;Laatsch, Bethany F.;Bhattacharyya, Sudeep;Hati, Sanchita
通讯作者：
Hati, Sanchita

Tuning the Band Gaps of Oxide and Halide Perovskite Compounds via Biaxial Strain in All Directions