نتائج البحث - "Glick, Zachary L"

1

دورية أكاديمية

Broadening access to small-molecule parameterization with the force field toolkit.

المؤلفون: Zeng, Yunlin, Pavlova, Anna, Nelson, Philip M., Glick, Zachary L., Yang, Lan, Pang, Yui Tik, Spivak, Mariano, Licari, Giuseppe, Tajkhorshid, Emad, Sherrill, C. David, Gumbart, James C.

المصدر: Journal of Chemical Physics; 6/28/2024, Vol. 160 Issue 24, p1-12, 12p

مصطلحات موضوعية: MOLECULAR dynamics, SMALL molecules, PARAMETERIZATION, PROTEIN-protein interactions, KILLER whale, PARSING (Computer grammar)

2

دورية أكاديمية

Directional Δ G Neural Network (DrΔ G-Net): A Modular Neural Network Approach to Binding Free Energy Prediction

المؤلفون: Metcalf, Derek P., Glick, Zachary L., Bortolato, Andrea, Jiang, Andy, Cheney, Daniel L., Sherrill, C. David

المساهمون: Division of Chemistry, National Science Foundation Graduate Research Fellowship Program

المصدر: Journal of Chemical Information and Modeling ; volume 64, issue 6, page 1907-1918 ; ISSN 1549-9596 1549-960X

الإتاحة: https://doi.org/10.1021/acs.jcim.3c02054Test

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3

دورية أكاديمية

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

المؤلفون: Smith, Daniel GA, 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 JR, 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, 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

المصدر: The Journal of Chemical Physics. 155(20)

مصطلحات موضوعية: Networking and Information Technology R&D (NITRD), Physical Sciences, Chemical Sciences, Engineering, Chemical Physics

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/4h8041v9Test

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4

دورية أكاديمية

Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations.

المؤلفون: Nelson, Philip M.¹ (AUTHOR), Glick, Zachary L.¹ (AUTHOR), Sherrill, C. David¹ (AUTHOR) sherrill@gatech.edu

المصدر: Journal of Chemical Physics. 9/7/2023, Vol. 159 Issue 9, p1-11. 11p.

مصطلحات موضوعية: *COUPLED-cluster theory, *QUANTUM computing, *QUANTUM chemistry, *MOLECULES

5

دورية أكاديمية

A quantitative assessment of deformation energy in intermolecular interactions: How important is it?

المؤلفون: Sargent, Caroline T., Kasera, Raina, Glick, Zachary L., Sherrill, C. David, Cheney, Daniel L.

المصدر: Journal of Chemical Physics; 6/28/2023, Vol. 158 Issue 24, p1-13, 13p

مصطلحات موضوعية: INTERMOLECULAR interactions, COMPUTATIONAL chemistry, HYDROGEN bonding, BINDING energy, DIMERS, MOLECULAR clusters

6

دورية أكاديمية

Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion.

المؤلفون: Borca, Carlos H.^1,2 (AUTHOR), Glick, Zachary L.¹ (AUTHOR), Metcalf, Derek P.¹ (AUTHOR), Burns, Lori A.¹ (AUTHOR), Sherrill, C. David^1,3 (AUTHOR) sherrill@gatech.edu

المصدر: Journal of Chemical Physics. 6/21/2023, Vol. 158 Issue 23, p1-17. 17p.

مصطلحات موضوعية: *MOLECULAR crystals, *PERTURBATION theory, *BENZENE, *SMALL molecules, *ENERGY consumption, *DIMERS

7

دورية أكاديمية

A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions

المؤلفون: Spronk, Steven A., Glick, Zachary L., Metcalf, Derek P., Sherrill, C. David, Cheney, Daniel L.

المساهمون: National Science Foundation

المصدر: Scientific Data ; volume 10, issue 1 ; ISSN 2052-4463

مصطلحات موضوعية: Library and Information Sciences, Statistics, Probability and Uncertainty, Computer Science Applications, Education, Information Systems, Statistics and Probability

الإتاحة: https://doi.org/10.1038/s41597-023-02443-1Test
https://www.nature.com/articles/s41597-023-02443-1.pdfTest
https://www.nature.com/articles/s41597-023-02443-1Test

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8

دورية أكاديمية

Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine.

المؤلفون: Xie, Yi¹ (AUTHOR), Glick, Zachary L.¹ (AUTHOR), Sherrill, C. David¹ (AUTHOR) sherrill@gatech.edu

المصدر: Journal of Chemical Physics. 3/7/2023, Vol. 158 Issue 9, p1-11. 11p.

مصطلحات موضوعية: *CARBON dioxide, *MOLECULAR crystals, *BENZENE, *PERTURBATION theory, *DISPERSION (Chemistry), *TRIAZINES

9

دورية أكاديمية

Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods.

المؤلفون: Sargent, Caroline T., Metcalf, Derek P., Glick, Zachary L., Borca, Carlos H., Sherrill, C. David

المصدر: Journal of Chemical Physics; 2/7/2023, Vol. 158 Issue 5, p1-16, 16p

مصطلحات موضوعية: CRYSTAL lattices, MOLECULAR crystals, TEST methods, DIMERS

10

دورية أكاديمية

Directional ΔG Neural Network (DrΔG‑Net): A Modular Neural Network Approach to Binding Free Energy Prediction.

المؤلفون: Metcalf, Derek P., Glick, Zachary L., Bortolato, Andrea, Jiang, Andy, Cheney, Daniel L., Sherrill, C. David

المصدر: Journal of Chemical Information & Modeling; 3/25/2024, Vol. 64 Issue 6, p1907-1918, 12p

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