يعرض 1 - 13 نتائج من 13 نتيجة بحث عن '"Metcalf, Derek P."', وقت الاستعلام: 0.35s تنقيح النتائج
  1. 1
    Academic Journal
    A physics-aware neural network for protein–ligand interactions with quantum chemical accuracy

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

    المساهمون: Division of Chemistry, National Science Foundation Graduate Research Fellowship Program, Bristol-Myers Squibb, National Science Foundation

    المصدر: Chemical Science ; ISSN 2041-6520 2041-6539

    الاتاحة: http://dx.doi.org/10.1039/d4sc01029a
    http://pubs.rsc.org/en/content/articlepdf/2024/SC/D4SC01029A

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  2. 2
    Academic Journal
    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

    الاتاحة: http://dx.doi.org/10.1021/acs.jcim.3c02054
    https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c02054

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  3. 3
    Academic Journal
    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

    الاتاحة: http://dx.doi.org/10.1038/s41597-023-02443-1
    https://www.nature.com/articles/s41597-023-02443-1.pdf
    https://www.nature.com/articles/s41597-023-02443-1

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  4. 4
    Academic Journal
    Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion.

    المؤلفون: Borca, Carlos H., Glick, Zachary L., Metcalf, Derek P., Burns, Lori A., Sherrill, C. David

    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


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  5. 5
    Academic Journal
    Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods.

    المؤلفون: Sargent, Caroline T.1 (AUTHOR), Metcalf, Derek P.1 (AUTHOR), Glick, Zachary L.1 (AUTHOR), Borca, Carlos H.1 (AUTHOR), Sherrill, C. David1 (AUTHOR) sherrill@gatech.edu

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

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


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  6. 6
    Academic Journal
    Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals.

    المؤلفون: Metcalf, Derek P.1 (AUTHOR), Smith, Andrew1 (AUTHOR), Glick, Zachary L.1 (AUTHOR), Sherrill, C. David1 (AUTHOR) sherrill@gatech.edu

    المصدر: Journal of Chemical Physics. 8/28/2022, Vol. 157 Issue 8, p1-9. 9p.

    مصطلحات موضوعية: *MOLECULAR crystals, *INTERMOLECULAR interactions, *MOLECULAR magnetic moments, *CRYSTAL lattices, *PERTURBATION theory, *QUANTUM chemistry

    مصطلحات جغرافية: LONDON (England)


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  7. 7
    Academic Journal
    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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  8. 8
    Academic Journal
    Annular-to-Apical “Emory Angle” to Ensure Coaxial Mitral Implantation of the SAPIEN 3 Valve

    المؤلفون: Greenbaum, Adam B., Lisko, John C., Gleason, Patrick T., Kamioka, Norihiko, Metcalf, Derek P., Greenbaum, Max A., Paone, Gaetano, Grubb, Kendra J., Lederman, Robert J., Babaliaros, Vasilis C.

    المساهمون: National Institutes of Health

    المصدر: JACC: Cardiovascular Interventions ; volume 13, issue 20, page 2447-2450 ; ISSN 1936-8798

    الاتاحة: http://dx.doi.org/10.1016/j.jcin.2020.07.024
    https://api.elsevier.com/content/article/PII:S1936879820315727?httpAccept=text/xml
    https://api.elsevier.com/content/article/PII:S1936879820315727?httpAccept=text/plain

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  9. 9
    Academic Journal
    AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials.

    المؤلفون: Glick, Zachary L.1 (AUTHOR), Metcalf, Derek P.1 (AUTHOR), Koutsoukas, Alexios2 (AUTHOR), Spronk, Steven A.2 (AUTHOR), Cheney, Daniel L.2 (AUTHOR), Sherrill, C. David1 (AUTHOR) sherrill@gatech.edu

    المصدر: Journal of Chemical Physics. 7/28/2020, Vol. 153 Issue 4, p1-14. 14p. 3 Diagrams, 1 Chart, 8 Graphs.

    مصطلحات موضوعية: *ARTIFICIAL neural networks, *POTENTIAL energy surfaces, *NUCLEAR energy, *ENERGY consumption, *PERTURBATION theory, *INTERMOLECULAR interactions


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  10. 10
    Academic Journal
    Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory.

    المؤلفون: Metcalf, Derek P.1 (AUTHOR), Koutsoukas, Alexios2 (AUTHOR), Spronk, Steven A.2 (AUTHOR), Claus, Brian L.2 (AUTHOR), Loughney, Deborah A.2 (AUTHOR), Johnson, Stephen R.2 (AUTHOR), Cheney, Daniel L.2 (AUTHOR), Sherrill, C. David1 (AUTHOR) sherrill@gatech.edu

    المصدر: Journal of Chemical Physics. 2/21/2020, Vol. 152 Issue 7, p1-10. 10p. 5 Diagrams, 1 Chart, 3 Graphs.

    مصطلحات موضوعية: *PERTURBATION theory, *INTERMOLECULAR interactions, *MACHINE learning, *SYMMETRY, *CYTOSKELETAL proteins


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  11. 11
    Academic Journal
    Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

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

    المساهمون: Division of Chemistry, Division of Graduate Education, Bristol-Myers Squibb

    المصدر: Journal of Chemical Information and Modeling ; volume 61, issue 1, page 115-122 ; ISSN 1549-9596 1549-960X

    الاتاحة: http://dx.doi.org/10.1021/acs.jcim.0c01071
    https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c01071

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  12. 12
    Academic Journal
    Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge.

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

    المصدر: Journal of Chemical Information & Modeling; 1/25/2021, Vol. 61 Issue 1, p115-122, 8p


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  13. 13
    Periodical
    Directional ΔGNeural 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 and Modeling; 20240101, Issue: Preprints


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