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PMFF: Development of a Physics-Based Molecular Force Field for Protein Simulation and Ligand Docking

Description: Article describes the development of a physics-based molecular force field (PMFF) by integrating a set of potential energy functions in which each term in an intermolecular potential energy function is derived based on experimental values, such as the dipole moments, lattice energy, proton transfer energy, and X-ray crystal structures.
Date: January 15, 2020
Creator: Hwang, Sung Bo; Lee, Chang Joon; Lee, Sehan; Ma, Songling; Kang, Young-Mook; Cho, Kwang-Hwi et al.
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Partner: UNT College of Science
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Bulky Lesion Bypass Requires Dpo4 Binding in Distinct Conformations

Description: Article describes study where researchers used single-molecule florescence resonance energy transfer (smFRET) experiments, classical molecular dynamics simulations, and nucleotide incorporation assays to investigate the mechanism by which the model Y-family polymerase, Dpo4, bypasses a (+)-cis-Benzo[a]pyrene (B[a]P)-N 2-dG adduct in DNA.
Date: December 12, 2017
Creator: Liyanage, Pramodha S.; Walker, Alice R.; Brenlla, Alfonso; Cisneros, Gerardo AndrƩs; Romano, Louis J. & Rueda, David S.
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Partner: UNT College of Science
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Shared metadata for data-centric materials science

Description: Article describes how the expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. The authors mainly focus on computational materials-science data and propose a constructive approach for the FAIRification of the (meta)data related to ground-state and excited-states calculations, potential-energy sampling, and generalized workflows.
Date: September 14, 2023
Creator: Ghiringhelli, Luca M.; Baldauf, Carsten; Bereau, Tristan; Brockhauser, Sandor; Carbogno, Chistian; Chamanara, Javad et al.
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Partner: UNT College of Science
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Multi-modal surface analysis of porous films under operando conditions

Description: Article presents thin film analogs of practical catalysts that allow for the implementation of surface characterization tools, including advanced microscopy and operando spectroscopy methodologies.
Date: August 4, 2020
Creator: Eads, Calley N.; Zhong, Jian-Qiang; Kim, Donghun; Akter, Nusnin; Chen, Zhihengyu; Norton, Angela M. et al.
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Partner: UNT College of Science
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Comments Regarding "Study of Molecular Interactions in Binary Mixtures of Formamide with 2-Methoxyethanol and 2-Ethoxyethanol at Varying Temperatures"

Description: This article provides comments on "Study of Molecular Interactions in Binary Mixtures of Formamide with 2-Methoxyethanol and 2-Ethoxyethanol at Varying Temperatures," published in 'Physics and Chemistry of Liquids,' 2013.
Date: June 3, 2013
Creator: Acree, William E. (William Eugene)
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Partner: UNT College of Arts and Sciences
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Investigation of Structural and Optical Properties of Ag Nanoclusters Formed in Si(100) After Multiple Implantations of Low Energies Ag Ions and Post-Thermal Annealing at a Temperature Below the Ag-Si Eutectic Point

Description: This paper investigates the synthesis of Ag NCs in Si(100) substrate by implanting multiple energies and fluences of Ag ions and subsequent thermal annealing.
Date: April 2, 2014
Creator: Dhoubhadel, Mangal; Rout, Bibhudutta; Lakshantha, Wickramaarachchige J.; Das, Sushanta K.; D'Souza, Francis; Glass, Gary A. et al.
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Partner: UNT College of Arts and Sciences
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Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions

Description: Article discussing phonon engineering in nanostructures and controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions.
Date: September 13, 2012
Creator: Mao, R.; Kong, Byoung Don; Kim, Ki Wook; Jayasekera, Thushari; Calzolari, Arrigo & Buongiorno Nardelli, Marco
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Partner: UNT College of Arts and Sciences
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Computational studies of the potential energy surface for O(Ā³P) + Hā‚‚S: Characterization of transition states and the enthalpy of formation of HSO and HOS

Description: Article on computational studies of the potential energy surface for O(Ā³P) + Hā‚‚S and the characterization of transition states and the enthalpy of formation of HSO and HOS.
Date: January 1, 1995
Creator: Goumri, Abdellatif; Laakso, Dianna; Rocha, John-David Ray; Smith, C. E. & Marshall, Paul
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Partner: UNT Libraries
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