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Dr. Carol  Parish
Dr. Carol Parish
Professor of Chemistry

Research in the Parish group focuses on understanding the dynamical behavior of interesting molecular systems. The tools of quantum mechanics, conformational searching and free energy simulation are used to answer questions about the structure, energy and dynamics of HIV-1 protease inhibitor drugs, Bergman cyclization in enediyne anti-cancer warhead drugs, homology modeling of membrane-bound desaturase enzymes, investigations of the flexibility of polyoligomeric silsesquioxane cages (POSS), the role of O-to-N acyl migration in insect defense secretions and oligomeric models for synthetic enzymes that display enzyme-like acyltransferase activity. The physical nature of our work is diverse; however, the unifying theme is our methodological, physical-chemistry based approach.

Selected Publications

Undergraduate coauthors in bold

“Diradical Isomers of Pyrazine,” Thais Scott, Reed Nieman, Adam Luxon, Boyi Zhang, Hans Lischka, Laura Gagliardi and Carol A. Parish,* Journal of Physical Chemistry A, 2019, in press.

“Halogen Bonding Interactions for Aromatic and Non-Aromatic Explosives Detection,” Arjun K.A. Jaini, Lillian Hughes, Michael K. Kitimet, Kevin John Ulep, Michael Leopold* and Carol A. Parish,* ACS Sensors, 2019, 4, 389-397.

 “Analysis of MEMO1 Binding Specificity for ErbB2 using Fluorescence Polarization and Molecular Dynamics Simulations,” Madeline L. Newkirk, Kristen J. Rubenstein, Jessica Y. Kim, Courtney L. Labrecque, Justin Airas, Cooper A. Taylor, Hunter D. Evans, Carol A. Parish, and Julie A. Pollock*,

Biochemistry, 2018, 57, 5169-5181.

 “An Extended Multireference Study of the Singlet and Triplet States of 9,10-didehydroanthracene Diradical,” Hui Hu, Boyi Zhang, Adam Luxon, Thais Scott, Baoshan Wang and Carol A. Parish,* Journal of Physical Chemistry A, 2018, 122, 3688-3696.

 “A Computational Study of the Reactivity of 3,5-(oxo/thioxo) derivatives of 2,7-dimethyl-1,2,4-triazepines. Keto-enol tautomerization and potential for hydrogen storage,” M’hamed Esseffar,* Carol A. Parish, R. Jalal and Al Mokhtar Iamsabhi, Journal of Physical Chemistry A, 2018, 122,


“An ab Initio Exploration of the Bergman Cyclization,” Adam R. Luxon, Natalie Orms, René Kanters, Anna Krylov and Carol A. Parish,* Journal of Physical Chemistry A, 2018, 122, 420-430.

Modeling Oil Shale Pyrolysis: High Temperature Unimolecular Decomposition Pathways for Thiophene,” AnGayle K. Vasiliou, Hui Hu, Thomas W. Cowell, Jared Whitman, Jessica Porterfield, and Carol A. Parish, Journal of Physical Chemistry A, 2017121, 7655-7666.

Nanoaggregates of Diverse Asphaltenes by Mass Spectrometry and Molecular Dynamics”, Weiguo Wang, Cooper Taylor, Hui Hu, Kathryn L. Humphries, Arjun Jaini, Michael Kitimet, Thais Scott, Zach Stewart, Kevin John UlepShannon Houck, Adam Luxon, Boyi Zhang, Bill Miller, Carol Parish, Andrew E. Pomerantz, Oliver C. Mullins, Richard N. Zare, Energy & Fuels2017 31, 9140-9151

Triphenylamine-Based Open and Macrocyclic Receptors: A Study Towards Selective Recognition of Aliphatic Dicarboxylates”, Indrajit Saha, Evan B. Wang, Carol A. Parish, and Kumaresh Ghosh,* ChemistrySelect, 2017, 21, 4794-4799, 

Internal Abstraction of Dynemicin A: An MD Approach”, Angus Beane, Bill R. Miller III and Carol A. Parish, Journal of Molecular Graphics and Modeling, 2017, 74, 251-264, 

Design and Computational Verification of a CCR5/CXCR4 Dual Tropic Inhibitor,” Cooper A. Taylor, Bill R. Miller III and Carol A. Parish, Journal of Molecular Graphics and Modeling, 2017, 75, 71-79, 

A Molecular Dynamics Characterization of the Binary Complex of Amyloid Precursor Protein and the Cargo Binding Domain of Human Kinesin Light Chain,” Cooper A. Taylor, Bill R. Miller III, Soleil Shah and Carol A. Parish*, Proteins: Structure, Function and Bioinformatics, 2017, 85, 221-234, 

“The Closing Mechanism of DNA Polymerase I at Atomic Resolution”, Bill R. Miller III, Lorena S. Beese, Carol A. Parish* and Eugene Wu*, Structure, 2015, 23, 1609-1620.

“Jahn-Teller Stabilization in POSS Cations”, Jules Tshishimbi Muya, Arnout Ceulemans, Gopinadhanpillai Gopakumar and Carol A. Parish*, Journal of Physical Chemistry A, 2015, 119, 4237-4243.

“A Conservative Isoleucine to Leucine Mutation Causes Major Rearrangements and Cold-Sensitivity in KlenTaq1 DNA Polymerase,” Eugene Y. Wu*, Amanda R. Walsh, Emma C. Materne, Emily P. Kornberg, Bryan Zielinski, Bill Miller III, Lily Mawby, Erica Modeste, Carol Parish, Wayne M.

Barnes and Milko B. Kermekchiev, Biochemistry, 2014, 54, 881-889.

“Molecular Dynamics Study of the Opening Mechanism for DNA Polymerase I”, Bill Miller III, Carol A. Parish* and Eugene Wu*, PLOS Computational Biology, 2014, 10, e1003961.

“Mechanisms for the reaction of thiophene and methylthiophene with singlet and triplet molecular oxygen,” Xinli Song, Matthew G. Fanelli, Justin M. Cook, Furong Bai and Carol A. Parish*, Journal of Physical Chemistry A, 2012 116, 4934-4946. 

“Halogen bonding in DNA base pairs,” Anna J. Parker, John Stewart, Kelling Donald* and Carol Parish,* Journal of the American Chemical Society, 2012 134, 5165-5172.

“Evidence that the kinesin light chain contains tetratricopeptide repeat units.”  Sally Q. Fisher, Meredith Weck, Jenna E. Landers, Jeffrey Emrich, Shana A. Middleton, Jordan Cox, Lisa N. Gentile and Carol A. Parish,* Journal of Structural Biology, 2012, 177, 602-612.

“Challenging Disciplinary Boundaries in the First-Year: A New Introductory Integrated Science Course for STEM Majors”, Gentile, L.*; Caudhill, L.; Fetea, M.; Hill, A.; Hoke, K.; Lawson, B.; Lipan, O.; Kerckhove, M.; Parish, C.; Stenger, K.; Szajda, D., Journal of College Science Teaching, 2012, 41(5), 24-30.

“A Mechanistic Study of the 2-Thienylmethyl + HO2 Radical Recombination Reaction,” Xinli Song and Carol Parish,* Journal of Physical Chemistry A, 2011, 115, 14546-14557

“(rac)- 1,1’-Binaphthyl-based simple receptors designed for fluorometric discrimination of maleic and fumaric acids,” Kumaresh Ghosh,* Tanushree Sen, Amarnedra Patra, John S. Mancini, Justin M. Cook and Carol A. Parish,* Journal of Physical Chemistry B, 2011, 115, 8597-8608.

“Pyrolysis Mechanisms of Thiophene and Methylthiophene in Asphaltenes,” Xinli Song and Carol Parish,* Journal of Physical Chemistry A 2011, 115, 2882-2891.

“Oligonucleotide Incorporation and Base Pair Stability of 9-deaza-2’-deoxyguanosine,” Michelle L. Hamm*, Anna J. Parker, Jennifer L. Carman, Tyler W. E. Steele, and Carol A. Parish,* Journal of Organic Chemistry 2010, 75, 5661-5669.

“Triphenylamine-Based Receptors for Selective Recognition of Dicarboxylates,” Kumaresh Ghosh*, Indrajit Saha, Goutam Masanta, Evan B. Wang and Carol A. Parish,* Tetrahedron Letters, 2010 51, 343-347.

"Conformational Analysis of a Model for the trans-fused FGH Ether Rings in Brevetoxin A,” Evan B. Wang and Carol A. Parish*, Journal of Organic Chemistry, 2010 75, 1582-1588.

"Conformational Analysis of Trimeric Maleimide Substituted 1,5,9-triazacyclododecane HIV Fusion Scaffolds,” Sarah Remmert, Heather Hollis and Carol Parish,* Bioorganic and Medicinal Chemistry, 2009 17, 1251-1258.

“Energetic Analysis of Chair and Boat Conformations of Maleimide Substituted Cyclohexane Derivatives,” Sarah Remmert and Carol Parish,* Journal of Computational Chemistry, 2009 30, 992-998.

An Extended Multireference Study of the Electronic States of para-benzyne,” Evan Wang, Carol Parish and Hans Lischka, Journal of Chemical Physics, 2008 129, 44306:1-44306-8.

“Synthesis, Spectroscopy and Theoretical Calculations for a Series of Push-Pull [14]-pyridoannulenes”, Matthew M. Lauer, James W. Leslie, Ashley Mynar, Shelly A. Stamper, Anthony D. Martinez, Adrian J. Bray, Senai Negassi, Kevin McDonald, Eric Ferraris, Aaron Muzny, Shawn McAvoy, Keith Walters, Keith C. Russell, Evan Wang, Betsy Nuez and Carol Parish, Journal of Organic Chemistry, 2008, 73, 474-484.

“Synthesis and Conformational Analysis of Novel Trimeric Maleimide Cross-Linking Reagents”, A. Szczepanska, J. L. Espartero, A. J. Moreno-Vargas, A. T. Carmona, I. Robina, Sarah Remmert and Carol Parish, Journal of Organic Chemistry, 2007 72, 6776-6785.

“Tuning the Bergman Cyclization by Introduction of Metal Fragments at Various Positions of the Enediyne.  MetallaBergman Cyclizations”, Edyta M. Brzostowska, Roald Hoffmann and Carol Parish, Journal of the American Chemical Society, 2007 129, 4401-4409.

Cages, Baskets, Ladders and Tubes; Conformational Studies of Polyoligomeric Silsesquioxanes", Sean Hillson, Emelyn Smith, Martel Zeldin and Carol Parish, Journal of Physical Chemistry A, 2005, 109, 8371-8378.

A Comparison of the AMBER*, OPLSAA and HF Potential Energy Surfaces for a Series of Diastereomeric Cyclic Urea HIV-1 Inhibitors, Hilda Castillo, Matthew Yarger, Melissa Rappleye and Carol Parish. Journal of Molecular Structure (THEOCHEM), 2004 710, 73-76.

A Theoretical Study of Dicyclobuta[de,ij]naphthalene and Dicyclopenta[cd,gh]pentalene, Maximilian Macaluso, Carol Parish, Roald Hoffman and Larry Scott, Journal of Organic Chemistry, 2004 69, 8093-8100.

Molecular Modeling Studies of Cylic Urea HIV-1 Protease Inhibitors, Carol Parish, Matthew Yarger, Kent Sinclair, Alla Goldberg and Myrianne Dure, Journal of Medicinal Chemistry 2004 47, 4838-4850.

Conformational Analysis of Siloxane-Based Enzyme-Mimic Precursors, Carol Parish, Martel Zeldin, Jennifer Pratt and Sean Hilson, Macromolecular Symposia, Wiley and Sons, 2003 196, 327-336.

Conformational Analysis and Modeling Studies of Synthetic 4-Dialkylaminopyridine-Siloxane Oligomers with Selective Esterase Activity, Carol Parish, Martel Zeldin and Jennifer Pratt, Journal of Inorganic and Organometallic Polymers 2002 12(1-2), 31-47.

A Comparison of the Low Mode and Monte Carlo Conformational Search Methods, Carol Parish, Rosina Lombardi, Kent Sinclair, Emelyn Smith, Alla Goldberg, Melissa Rappleye and Myrianne Dure, Journal of Molecular Graphics and Modeling 2002, 21(2) 129-150.

Ph.D., Purdue University
Contact Information
C-210 Gottwald Center for the Sciences
(804) 484-1548
(804) 287-1897 (Fax)
Areas of Expertise
Computational and Theoretical Physical Chemistry