Research Highlights - Center for High Performance Computing

	Characterizations of tripeptides complexed with Zinc and Cadmium dications IRMPD Research by Samantha K. Walker¹, Brandon C. Stevenson¹, Roland M. Jones III¹, Giel Berden², Jos Oomens², and P. B. Armentrout¹ ¹Department of Chemistry, University of Utah; ²Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Nijmegen, The Netherlands Samantha K. Walker, Brandon C. Stevenson, Roland M. Jones III, Giel Berden, Jos Oomens, and P. B. Armentrout used ab initio quantum chemical calculations to identify several low-energy isomers and compare with experimentally obtained spectra. The group found that zinc plays a key role in the structure and function of proteins. Additionally, they found that metalated amino acids can be studied in the gas phase to remove solvent–solute interactions.
	Utah Snow Ensemble Research from the group of Jim Steenburgh University of Utah Department of Atmospheric Sciences The Utah Snow Ensemble is an 82-member ensemble for predicting snow over the contiguous western United States based on the ECMWF ensemble (ENS) and the US National Centers for Environmental Prediction Global Ensemble Forecast System (GEFS).
	Potential Air Quality Side-Effects of Emitting H₂O₂ to Enhance Methane Oxidation as a Climate Solution Research by Alfred W. Mayhew and Jessica D. Haskins Methane is a greenhouse gas with a global warming potential 81.2 times higher than carbon dioxide. The intentional emission of hydrogen peroxide into the atmosphere has been proposed as a solution to accelerate the oxidation of methane to carbon dioxide, thereby reducing surface warming. Our work uses a global chemical transport model (GEOS-Chem) to investigate the potential air-quality side-effects of this proposed technology. Our results show that proposed emission rates have a minimal impact on pollutant formation, but that increasing the emission rates to a level needed to remove substantial amounts of atmospheric methane can lead to increases in harmful air pollutants.
	Molecular dynamics simulations of the shape memory and negative Poisson's effect of liquid crystal elastomers Research by Nanang Mahardika and Haoran Wang Utah State University Department of Mechanical and Aerospace Engineering Nematic liquid crystal elastomers (LCEs) are known for their ability to change shape in response to external stimuli, such as heat and light, making them ideal for applications in soft robotics. In this study, we develop an all-atom molecular dynamics simulation framework that models the polymerization and crosslinking processes of LCEs.
	Characterizing exposure to multiple air pollutants with a self-organizing map Research by Brenna C. Kelly^1,2,3, Simon C. Brewer², and Michelle P. Debbink^1,3 ¹University of Utah Department of Population Health Sciences; ²University of Utah School of Environment, Society, and Sustainability; ³University of Utah Department of Obstetrics and Gynecology To better understand associations between multiple air pollutants and pregnancy complications, we trained a high-resolution neural network with weekly 1 km² air quality estimates from a four-year period.
	Molecular Level Study of Epitope Mimicry Leading to Onset of Type 1 Diabetes Research by Ryan Gardner¹, Joshua Wilkins², Sejal Mistry³, Ram Gouripeddi^3,4, and Julio C. Facelli^3,4 ¹Weber State University, ²North Carolina A&T, ³University of Utah Department of Biomedical Informatics, ⁴Utah Clinical and Translational Science Institute Ryan Gardner, Joshua Wilkins, Sejal Mistry, Ram Gouripeddi, and Julio C. Facelli studied 35 potential molecular mimics that exhibited sequence homology. The team calculated their structures, electrostatic properties, and hydrophobicity to gain a better understanding of their characteristics and relation to the onset of Type 1 Diabetes.
	Utah Clinical and Translational Science Institute Partnership with the CHPC Biomedical Informatics Core (BMIC) The BMIC provides comprehensive clinical and translational research informatics support to researchers through a variety of means, including research, education, consultation, and service delivery. A major goal of the BMIC is to advance innovation in clinical and translational research informatics and advance the science of performing research across the translational research spectrum.
	Fluid and Thermal Simulations with Slotted Cylinders Research by Sultan Alshareef, Todd Harman, and Tim Ameel University of Utah Department of Mechanical Engineering Sultan Alshareef, Todd Harman, and Tim Ameel studied the characteristics of flow and heat transfer near slotted cylinders. The group used the notchpeak and ash clusters at the CHPC for numerical simulations. Alshareef was granted a patent related to this work.