The Closing Mechanism of DNA Polymerase I at Atomic Resolution von Miller, Bill R., Beese, Lorena S., Parish, Carol A., Wu, Eugene Y.

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

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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 von Carter, Camryn, Airas, Justin, Parish, Carol A.

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Molecular dynamics study of the opening mechanism for DNA polymerase I von Miller, 3rd, Bill R, Parish, Carol A, Wu, Eugene Y

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

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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) von Bakry, Aamy A., Fanelli, Matthew G., Zeldin, Martel, Donald, Kelling J., Parish, Carol A.

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Halogen Bonding in DNA Base Pairs von Parker, Anna J, Stewart, John, Donald, Kelling J, Parish, Carol A

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

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

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

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Thermal Decomposition of 2‑Cyclopentenone von Narkin, Kathryn, Legg, Heather R., Brown, Glenna J., El-Shazly, Khaled, Martin, Thaddeus D., Jarrell, Mia, McCunn, Laura R., Chen, Zhijian, Parish, Carol A.

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Variations on the Bergman Cyclization Theme: Electrocyclizations of Ionic Penta‑, Hepta‑, and Octadiynes von Sirianni, Dominic A., Song, Xinli, Wairegi, Salmika, Wang, Evan B., Mendoza-Gomez, Sebastian A., Luxon, Adam, Zimmerley, Maxwell, Nussdorf, Ariana, Filatov, Michael, Hoffmann, Roald, Parish, Carol A.

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A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine von Scott, Thais, Nieman, Reed, Luxon, Adam, Zhang, Boyi, Lischka, Hans, Gagliardi, Laura, Parish, Carol A

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Nanoaggregates of Diverse Asphaltenes by Mass Spectrometry and Molecular Dynamics von Wang, Weiguo, Taylor, Cooper, Hu, Hui, Humphries, Kathryn L, Jaini, Arjun, Kitimet, Michael, Scott, Thais, Stewart, Zach, Ulep, Kevin John, Houck, Shannon, Luxon, Adam, Zhang, Boyi, Miller, Bill, Parish, Carol A, Pomerantz, Andrew E, Mullins, Oliver C, Zare, Richard N

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An Extended Multireference Study of the Singlet and Triplet States of the 9,10-didehydroanthracene Diradical von Hu, Hui, Zhang, Boyi, Luxon, Adam, Scott, Thais, Wang, Baoshan, Parish, Carol A

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Modeling Oil Shale Pyrolysis: High-Temperature Unimolecular Decomposition Pathways for Thiophene von Vasiliou, AnGayle K, Hu, Hui, Cowell, Thomas W, Whitman, Jared C, Porterfield, Jessica, Parish, Carol A

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Multireference Averaged Quadratic Coupled Cluster (MR-AQCC) Study of the Geometries and Energies for ortho-, meta- and para-Benzyne von Vu, Khanh, Pandian, Joshua, Zhang, Boyi, Annas, Christina, Parker, Anna J., Mancini, John S., Wang, Evan B., Saldana-Greco, Diomedes, Nelson, Emily S., Springsted, Greg, Lischka, Hans, Plasser, Felix, Parish, Carol A.

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

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A Molecular Dynamics Investigation of the Thermostability of Cold-Sensitive I707L KlenTaq1 DNA Polymerase and Its Wild-Type Counterpart von Modeste, Erica, Mawby, Lily, Miller, Bill, Wu, Eugene, Parish, Carol A

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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry von Lischka, Hans, Shepard, Ron, Müller, Thomas, Szalay, Péter G., Pitzer, Russell M., Aquino, Adelia J. A., Araújo do Nascimento, Mayzza M., Barbatti, Mario, Belcher, Lachlan T., Blaudeau, Jean-Philippe, Borges, Itamar, Brozell, Scott R., Carter, Emily A., Das, Anita, Gidofalvi, Gergely, González, Leticia, Hase, William L., Kedziora, Gary, Kertesz, Miklos, Kossoski, Fábris, Machado, Francisco B. C., Matsika, Spiridoula, do Monte, Silmar A., Nachtigallová, Dana, Nieman, Reed, Oppel, Markus, Parish, Carol A., Plasser, Felix, Spada, Rene F. K., Stahlberg, Eric A., Ventura, Elizete, Yarkony, David R., Zhang, Zhiyong

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