MRI: SusChEM: Acquisition of a hybrid distributed computer system to enhance integration of chemical theory, computation, and experimental research at Duquesne University

MRI：SusChEM：购买混合分布式计算机系统，以增强杜肯大学化学理论、计算和实验研究的集成

• 批准号: 1726824
• 负责人: Jeffrey Evanseck
• 金额: $ 26.51万
• 依托单位: Duquesne University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-09-01 至 2020-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1726824&HistoricalAwards=false
• 关键词: MRI; SusChEM; Acquisition; hybrid; distributed

This award is supported by the Major Research Instrumentation (MRI) and the Chemistry Research Instrumentation Programs. Professor Jeffrey Evanseck from Duquesne University and colleagues Jeffry Madura, Ellen Gawalt, Mihaela-Rita Mihailescu, and Tomislav Pintauer are acquiring a hybrid computer cluster having central processing units (CPUs) and graphics processing units (GPUs). The cluster is used in computational chemistry research projects. These projects employ theoretical chemistry programs and algorithms or processes using principles from quantum mechanics or molecular mechanics (often called molecular dynamics simulations). The acquisition enables graduate and undergraduate students to undertake computational research projects. Using theoretical methods coded into computer programs, they provide insight on projects involving the development of novel materials for energy conversion, gas storage, sensors and catalysis, and the development of new biomaterials with superior properties. The computer cluster is a resource for students and researchers at other institutions such as Lincoln, Chatham, Slippery Rock, Washington and Jefferson, and Franciscan Universities as well as the University of Texas Rio Grande Valley.The computer cluster enhances research and education at all levels. It enables investigations of the intrinsic structure and reactivity of actinide ions, diamond-like semiconductors, and catalyst regeneration in transition metal mediated atom addition and cyclation reactions. The instrumentation is also used for studies of dopamine and serotonin transporters and of thermodynamics of chlatrate hydrates. The cluster benefits the study of formyl and alpha-hydrogen bonds and the investigation of friction and wear in organic films.

该奖项得到了主要的研究工具（MRI）和化学研究工具计划的支持。杜肯大学和同事Jeffry Madura，Ellen Gawalt，Mihaela-Rita Mihailescu和Tomislav Pintauer的Jeffrey Evanseck教授正在收购具有中央处理单元（CPU）和图形处理单元（GPUS）的混合计算机集群。 该集群用于计算化学研究项目。 这些项目使用量子力学或分子力学（通常称为分子动力学模拟）的原理采用理论化学程序和算法或过程。 此次收购使毕业生和本科生能够进行计算研究项目。他们使用编码在计算机程序中的理论方法，提供有关涉及能源转换，气体存储，传感器和催化新颖材料的项目的见解，以及具有出色特性的新生物材料的开发。计算机集群是其他机构的学生和研究人员的资源，例如林肯，查塔姆，湿滑岩，华盛顿和杰斐逊，以及方济各会的大学以及德克萨斯大学里奥格兰德分校。它可以研究肌动蛋白离子，钻石样半导体和催化剂再生的内在结构和反应性。该仪器还用于研究多巴胺和5-羟色胺转运蛋白以及chlatrate水合物的热力学。该簇有益于对甲酰基和α-氢键的研究，以及对有机膜中摩擦和磨损的研究。

项目成果

Effect of the SARS-CoV-2 Delta-associated G15U mutation on the s2m element dimerization and its interactions with miR-1307-3p

SARS-CoV-2 Delta 相关 G15U 突变对 s2m 元件二聚化的影响及其与 miR-1307-3p 的相互作用

• DOI: 10.1261/rna.079627.123
• 发表时间: 2023
• 期刊: RNA
• 影响因子: 4.5
• 作者: Cunningham, Caylee L.;Frye, Caleb J.;Makowski, Joseph A.;Kensinger, Adam H.;Shine, Morgan;Milback, Ella J.;Lackey, Patrick E.;Evanseck, Jeffrey D.;Mihailescu, Mihaela-Rita
• 通讯作者: Mihailescu, Mihaela-Rita

Formation and hydrolysis of gas-phase [UO 2 (R)] + : R═CH 3 , CH 2 CH 3 , CH═CH 2 , and C 6 H 5

气相[UO 2 (R)]的形成和水解：R→CH 3 、CH 2 CH 3 、CH→CH 2 和C 6 H 5

• DOI: 10.1002/jms.4430
• 发表时间: 2019
• 期刊: Journal of Mass Spectrometry
• 影响因子: 2.3
• 作者: Tatosian, Irena;Bubas, Amanda;Iacovino, Anna;Kline, Susan;Metzler, Luke;Van Stipdonk, Michael
• 通讯作者: Van Stipdonk, Michael

Why Do N-Alkylated Anilides Bend Over? The Factors Dictating the Divergent Conformational Preferences of 2° and 3° N-Aryl Amides

• DOI: 10.1021/acs.jpca.9b04555
• 发表时间: 2019-09-05
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY A
• 影响因子: 2.9
• 作者: Pros, Gabrielle J.;Bloomfield, Aaron J.
• 通讯作者: Bloomfield, Aaron J.

Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?

混合密度泛函之外的模型是否会增加与有机固体中预测的 NMR 化学位移或电场梯度张量实验的一致性？

• DOI: 10.1021/acs.jpca.2c07657
• 发表时间: 2023
• 期刊: The Journal of Physical Chemistry A
• 作者: Iuliucci, Robbie J.;Hartman, Joshua D.;Beran, Gregory J.
• 通讯作者: Beran, Gregory J.

Measurement of the asymmetric UO22+ stretching frequency for [UVIO2(F)3]- using IRMPD spectroscopy

• DOI: 10.1016/j.ijms.2019.116231
• 发表时间: 2019-12
• 期刊: International Journal of Mass Spectrometry
• 影响因子: 1.8
• 作者: Irena J. Tatosian;Luke J Metzler;C. Graca;Amanda R. Bubas;T. Corcovilos;J. Martens;G. Berden;J. Oomens;M. Stipdonk