Exploration and validation of force field design protocols through QM-to-MM mapping
Ringrose, Chris, Horton, Joshua T, Wang, Lee-Ping, Cole, Daniel J
Published in Physical chemistry chemical physics : PCCP (21.07.2022)
Published in Physical chemistry chemical physics : PCCP (21.07.2022)
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Journal Article
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field
Boothroyd, Simon, Behara, Pavan Kumar, Madin, Owen C., Hahn, David F., Jang, Hyesu, Gapsys, Vytautas, Wagner, Jeffrey R., Horton, Joshua T., Dotson, David L., Thompson, Matthew W., Maat, Jessica, Gokey, Trevor, Wang, Lee-Ping, Cole, Daniel J., Gilson, Michael K., Chodera, John D., Bayly, Christopher I., Shirts, Michael R., Mobley, David L.
Published in Journal of chemical theory and computation (13.06.2023)
Published in Journal of chemical theory and computation (13.06.2023)
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Journal Article
Solar geoengineering research programs on national agendas: a comparative analysis of Germany, China, Australia, and the United States
Horton, Joshua B., Brent, Kerryn, Dai, Zhen, Felgenhauer, Tyler, Geden, Oliver, McDonald, Jan, McGee, Jeffrey, Schenuit, Felix, Xu, Jianhua
Published in Climatic change (01.04.2023)
Published in Climatic change (01.04.2023)
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Journal Article
Temporal Trends of Pediatric Dysphagia in Hospitalized Patients
Horton, Joshua, Atwood, Carlyn, Gnagi, Sharon, Teufel, Ronald, Clemmens, Clarice
Published in Dysphagia (01.10.2018)
Published in Dysphagia (01.10.2018)
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Journal Article
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale
Horton, Joshua T., Boothroyd, Simon, Wagner, Jeffrey, Mitchell, Joshua A., Gokey, Trevor, Dotson, David L., Behara, Pavan Kumar, Ramaswamy, Venkata Krishnan, Mackey, Mark, Chodera, John D., Anwar, Jamshed, Mobley, David L., Cole, Daniel J.
Published in Journal of chemical information and modeling (28.11.2022)
Published in Journal of chemical information and modeling (28.11.2022)
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Journal Article
The future of force fields in computer-aided drug design
Cole, Daniel J, Horton, Joshua T, Nelson, Lauren, Kurdekar, Vadiraj
Published in Future medicinal chemistry (01.09.2019)
Published in Future medicinal chemistry (01.09.2019)
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Journal Article
Fast, conformation-independent charges with graph convolutional networks
Wang, Lily, Boothroyd, Simon, Horton, Joshua T., Thompson, Matthew W., Shirts, Michael R., Cole, Daniel J., Chodera, John D., Mobley, David L.
Published in Biophysical journal (10.02.2023)
Published in Biophysical journal (10.02.2023)
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Journal Article
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields
Behara, Pavan Kumar, Jang, Hyesu, Horton, Joshua T., Gokey, Trevor, Dotson, David L., Boothroyd, Simon, Bayly, Christopher I., Cole, Daniel J., Wang, Lee-Ping, Mobley, David L.
Published in The journal of physical chemistry. B (15.08.2024)
Published in The journal of physical chemistry. B (15.08.2024)
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Journal Article
Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force field
Horton, Joshua T, Allen, Alice E. A, Cole, Daniel J
Published in Chemical communications (Cambridge, England) (18.01.2020)
Published in Chemical communications (Cambridge, England) (18.01.2020)
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Journal Article
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
Smith, Daniel G A, Lolinco, Annabelle T, Glick, Zachary L, Lee, Jiyoung, Alenaizan, Asem, Barnes, Taylor A, Borca, Carlos H, Di Remigio, Roberto, Dotson, David L, Ehlert, Sebastian, Heide, Alexander G, Herbst, Michael F, Hermann, Jan, Hicks, Colton B, Horton, Joshua T, Hurtado, Adrian G, Kraus, Peter, Kruse, Holger, Lee, Sebastian J R, Misiewicz, Jonathon P, Naden, Levi N, Ramezanghorbani, Farhad, Scheurer, Maximilian, Schriber, Jeffrey B, Simmonett, Andrew C, Steinmetzer, Johannes, Wagner, Jeffrey R, Ward, Logan, Welborn, Matthew, Altarawy, Doaa, Anwar, Jamshed, Chodera, John D, Dreuw, Andreas, Kulik, Heather J, Liu, Fang, Martínez, Todd J, Matthews, Devin A, Schaefer, 3rd, Henry F, Šponer, Jiří, Turney, Justin M, Wang, Lee-Ping, De Silva, Nuwan, King, Rollin A, Stanton, John F, Gordon, Mark S, Windus, Theresa L, Sherrill, C David, Burns, Lori A
Published in The Journal of chemical physics (28.11.2021)
Published in The Journal of chemical physics (28.11.2021)
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Journal Article
Technical characteristics of a solar geoengineering deployment and implications for governance
MacMartin, Douglas G., Irvine, Peter J., Kravitz, Ben, Horton, Joshua B.
Published in Climate policy (26.11.2019)
Published in Climate policy (26.11.2019)
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