Publications by authors named "Carol Parish"

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Understanding the Fidelity and Specificity of DNA Polymerase I.
Bill R Miller, Andrew V Yeager, Jake A Collins, Angus Beane, Alexis Blake, Carol A Parish

ACS Omega· December 2025

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Effect of Chalcogen-Phosphorus Substituents on Enediynes Undergoing the Bergman Cyclization.
Marcos Hendler, Travis Greene, Dominic A Sirianni, Carol A Parish

Inorg Chem· August 2025

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COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics.
Felix Plasser, Hans Lischka, Ron Shepard, Péter G Szalay, Russell M Pitzer, Carol A Parish

J Phys Chem A· July 2025

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The need to implement FAIR principles in biomolecular simulations.
Rommie E Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Carol Parish

Nat Methods· April 2025

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Computational drug discovery of an inhibitor of APOBEC3B as a treatment for epithelial cancers.
Dominic A Caputa, Quin P Blankenship, Zachary D Smith, Molly M Huebner, Zoe A Vetter, Carol A Parish

J Biomol Struct Dyn· March 2025

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A Highly Correlated, Multireference Study of the Lowest Lying Singlet and Triplet States of the Four Thiophene Diradicals.
Joshua Pandian, Khanh Vu, Jules Tshishimbi Muya, Anna Parker, Christine Mae F Ancajas, Carol Parish

J Comput Chem· January 2025

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Thermal Decomposition of 2-Cyclopentenone.
Kathryn Narkin, Heather R Legg, Glenna J Brown, Khaled El-Shazly, Thaddeus D Martin, Carol A Parish

J Phys Chem A· October 2024

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A spin-flip study of the diradical isomers of pyrrole, furan, and thiophene.
Zhijian Chen, Sebastian Mendoza-Gomez, Jean E Azar-Tanguay, Christine M F Ancajas, Dominic A Sirianni, Carol A Parish

J Chem Phys· October 2024

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Multireference Averaged Quadratic Coupled Cluster (MR-AQCC) Study of the Geometries and Energies for -, - and -Benzyne.
Khanh Vu, Joshua Pandian, Boyi Zhang, Christina Annas, Anna J Parker, Carol A Parish

J Phys Chem A· September 2024

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Dative Bonding in Quasimetallatranes Containing Group 15 Donors (Y = N, P, and As) and Group 14 Acceptors (M = Si, Ge, Sn, and Pb).
Aamy A Bakry, Matthew G Fanelli, Martel Zeldin, Kelling J Donald, Carol A Parish

Inorg Chem· September 2024

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Variations on the Bergman Cyclization Theme: Electrocyclizations of Ionic Penta-, Hepta-, and Octadiynes.
Dominic A Sirianni, Xinli Song, Salmika Wairegi, Evan B Wang, Sebastian A Mendoza-Gomez, Carol A Parish

J Am Chem Soc· October 2023

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Exploring the disruption of SARS-CoV-2 RBD binding to hACE2.
Camryn Carter, Justin Airas, Haley Gladden, Bill R Miller, Carol A Parish

Front Chem· October 2023

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Voices of Black Talent in Chemistry: Retention Strategies and Personal Success Stories.
Thais Scott, Davina Adderley, Yasmin Ali, Michael Amanuel, Alexis Blake, Carol A Parish

J Am Chem Soc· June 2023

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Atomistic insights into the binding of SARS-CoV-2 spike receptor binding domain with the human ACE2 receptor: The importance of residue 493.
Camryn Carter, Justin Airas, Carol A Parish

J Mol Graph Model· January 2023

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The Impacts of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry on the Careers of Women in Computational Chemistry.
Kelly Anderson, Sarah Arradondo, K Aurelia Ball, Chrystal Bruce, Maria A Gomez, Carol Parish

J Chem Inf Model· December 2022

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Experimental and Theoretical Study of Oxolan-3-one Thermal Decomposition.
Heather N Legg, Kathryn M Narkin, Laura R McCunn, Carol A Parish, Xinli Song

J Phys Chem A· October 2022

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Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence.
John M Herbert, Martin Head-Gordon, Hrant P Hratchian, Teresa Head-Gordon, Rommie E Amaro, Carol A Parish

J Phys Chem Lett· August 2022

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Investigating novel thiazolyl-indazole derivatives as scaffolds for SARS-CoV-2 M inhibitors.
Justin Airas, Catherine A Bayas, Abdellah N'Ait Ousidi, Moulay Youssef Ait Itto, Aziz Auhmani, Carol A Parish

Eur J Med Chem Rep· April 2022

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New 1,2,3-Triazoles from (R)-Carvone: Synthesis, DFT Mechanistic Study and In Vitro Cytotoxic Evaluation.
Ali Oubella, Abdoullah Bimoussa, Abdellah N'ait Oussidi, Mourad Fawzi, Aziz Auhmani, Carol Parish

Molecules· January 2022

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Evaluating Halogen-Bond Strength as a Function of Molecular Structure Using Nuclear Magnetic Resonance Spectroscopy and Computational Analysis.
Quang Minh Dang, Jeffrey H Simpson, Carol A Parish, Michael C Leopold

J Phys Chem A· October 2021

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Identification of Phenazine-Based MEMO1 Small-Molecule Inhibitors: Virtual Screening, Fluorescence Polarization Validation, and Inhibition of Breast Cancer Migration.
Courtney L Labrecque, Cassidy N Hilton, Justin Airas, Alexis Blake, Kristen J Rubenstein, Carol A Parish

ChemMedChem· April 2021

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A comparison of the chemical bonding and reactivity of SiHO and GeHO: A theoretical study.
Jules Tshishimbi Muya, Kelling J Donald, Arnout Ceulemans, Carol Parish

J Chem Phys· April 2021

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Understanding the Structure and Apo Dynamics of the Functionally Active JIP1 Fragment.
Neda Ojaghlou, Justin Airas, Lauren M McRae, Cooper A Taylor, Bill R Miller, Carol A Parish

J Chem Inf Model· January 2021

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Isofunctional Clustering and Conformational Analysis of the Arsenate Reductase Superfamily Reveals Nine Distinct Clusters.
Mikaela R Rosen, Janelle B Leuthaeuser, Carol A Parish, Jacquelyn S Fetrow

Biochemistry· November 2020

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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.
Hans Lischka, Ron Shepard, Thomas Müller, Péter G Szalay, Russell M Pitzer, Carol A Parish

J Chem Phys· April 2020

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