يعرض 1 - 20 نتائج من 84 نتيجة بحث عن '"Dietschreit, Johannes C. B."', وقت الاستعلام: 0.52s تنقيح النتائج
  1. 1
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    Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials

    المؤلفون: Tiefenbacher, Maximilian X., Bachmair, Brigitta, Chen, Cheng Giuseppe, Westermayr, Julia, Marquetand, Philipp, Dietschreit, Johannes C. B., González, Leticia

    مصطلحات موضوعية: Physics - Chemical Physics, Computer Science - Machine Learning

    URL الوصول: http://arxiv.org/abs/2501.16974

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  2. 2
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    Enhanced sampling of robust molecular datasets with uncertainty-based collective variables

    المؤلفون: Tan, Aik Rui, Dietschreit, Johannes C. B., Gomez-Bombarelli, Rafael

    مصطلحات موضوعية: Computer Science - Machine Learning, Physics - Computational Physics

    URL الوصول: http://arxiv.org/abs/2402.03753

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  3. 3
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    Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation

    المؤلفون: Yang, Soojung, Nam, Juno, Dietschreit, Johannes C. B., Gómez-Bombarelli, Rafael

    مصطلحات موضوعية: Physics - Chemical Physics, Computer Science - Machine Learning, Quantitative Biology - Biomolecules

    URL الوصول: http://arxiv.org/abs/2402.01542

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  4. 4
    QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling

    المؤلفون: Pöverlein, Maximilian C., 1997, Hulm, Andreas, Dietschreit, Johannes C. B., Kussmann, Jörg, Ochsenfeld, Christian, Kaila, Ville R. I., 1983

    المصدر: Journal of Chemical Theory and Computation. 20(13):5751-5762

    مصطلحات موضوعية: biokemi, inriktning teoretisk kemi, Biochemistry with Emphasis on Theoretical Chemistry

    وصف الملف: print

    URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-231866
    https://doi.org/10.1021/acs.jctc.4c00199

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  5. 5
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    Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles

    المؤلفون: Tan, Aik Rui, Urata, Shingo, Goldman, Samuel, Dietschreit, Johannes C. B., Gómez-Bombarelli, Rafael

    مصطلحات موضوعية: Computer Science - Machine Learning, Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2305.01754

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  6. 6
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    Entropy and Energy Profiles of Chemical Reactions

    المؤلفون: Dietschreit, Johannes C. B., Diestler, Dennis J., Gómez-Bombarelli, Rafael

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2304.10676

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  7. 7
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    Differentiable Simulations for Enhanced Sampling of Rare Events

    المؤلفون: Šípka, Martin, Dietschreit, Johannes C. B., Grajciar, Lukáš, Gómez-Bombarelli, Rafael

    مصطلحات موضوعية: Physics - Chemical Physics, Computer Science - Machine Learning

    URL الوصول: http://arxiv.org/abs/2301.03480

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  8. 8
    Academic Journal
    Enhanced sampling of robust molecular datasets with uncertainty-based collective variables.

    المؤلفون: Tan, Aik Rui, Dietschreit, Johannes C. B., Gómez-Bombarelli, Rafael

    المصدر: Journal of Chemical Physics; 1/21/2025, Vol. 162 Issue 3, p1-13, 13p

    مصطلحات موضوعية: MACHINE learning, MOLECULAR dynamics, POTENTIAL energy surfaces, MOLECULAR shapes, CONFIGURATION space


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  9. 9
    Report
    From Free-Energy Profiles to Activation Free Energies

    المؤلفون: Dietschreit, Johannes C. B., Diestler, Dennis J., Hulm, Andreas, Ochsenfeld, Christian, Gómez-Bombarelli, Rafael

    المصدر: J. Chem. Phys. 157, 084113 (2022)

    مصطلحات موضوعية: Physics - Chemical Physics, Physics - Computational Physics

    URL الوصول: http://arxiv.org/abs/2206.02893

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  10. 10
    Academic Journal
    Learning pair potentials using differentiable simulations.

    المؤلفون: Wang, Wujie, Wu, Zhenghao, Dietschreit, Johannes C. B., Gómez-Bombarelli, Rafael

    المصدر: Journal of Chemical Physics; 1/28/2023, Vol. 158 Issue 4, p1-12, 12p

    مصطلحات موضوعية: RADIAL distribution function, MOLECULAR dynamics


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  11. 11
    Academic Journal
    Statistically optimal analysis of the extended-system adaptive biasing force (eABF) method.

    المؤلفون: Hulm, Andreas1 (AUTHOR), Dietschreit, Johannes C. B.1,2 (AUTHOR), Ochsenfeld, Christian1,3 (AUTHOR) christian.ochsenfeld@uni-muenchen.de

    المصدر: Journal of Chemical Physics. 7/14/2022, Vol. 157 Issue 2, p1-8. 8p.

    مصطلحات موضوعية: *NUCLEAR magnetic resonance, *MOLECULAR shapes, *CHEMICAL systems, *MAGNETIC shielding, *CONFIGURATION space


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  12. 12
    learningmatter-mit/geodesic-interpolation-cv: Initial release

    المؤلفون: Yang, Soojung, Nam, Juno, Dietschreit, Johannes C. B., Gómez-Bombarelli, Rafael

    Relation: https://github.com/learningmatter-mit/geodesic-interpolation-cv/tree/v0.1.0; https://doi.org/10.5281/zenodo.11863203; https://doi.org/10.5281/zenodo.11863205; oai:zenodo.org:11863205

    الاتاحة: https://doi.org/10.5281/zenodo.11863205

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  13. 13
    Academic Journal
    How to obtain reaction free energies from free-energy profiles.

    المؤلفون: Dietschreit, Johannes C. B.1,2 (AUTHOR), Diestler, Dennis J.3 (AUTHOR), Ochsenfeld, Christian1,4 (AUTHOR) christian.ochsenfeld@uni-muenchen.de

    المصدر: Journal of Chemical Physics. 3/21/2022, Vol. 156 Issue 11, p1-9. 9p.

    مصطلحات موضوعية: *HELMHOLTZ free energy, *POTENTIAL energy surfaces, *TWO-dimensional models, *CHEMICAL reactions, *FREE energy (Thermodynamics)


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  14. 14
    Academic Journal
    Systematic QM/MM Study for Predicting 31P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment.

    المؤلفون: Szántó, Judit Katalin, Dietschreit, Johannes C. B., Shein, Mikhail, Schütz, Anne K., Ochsenfeld, Christian

    المصدر: Journal of Chemical Theory & Computation; 3/26/2024, Vol. 20 Issue 6, p2433-2444, 12p


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  15. 15
    Academic Journal
    Predicting \(^{19}\)F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex

    المؤلفون: Dietschreit, Johannes C. B., Wagner, Annika, Le, T. Anh, Klein, Philipp, Schindelin, Hermann, Opatz, Till, Engels, Bernd, Hellmich, Ute A., Ochsenfeld, Christian

    مصطلحات موضوعية: ddc:540

    وصف الملف: application/pdf

    Relation: https://opus.bibliothek.uni-wuerzburg.de/frontdoor/index/index/docId/21487; urn:nbn:de:bvb:20-opus-214879; https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-214879; https://doi.org/10.1002/anie.202000539; https://opus.bibliothek.uni-wuerzburg.de/files/21487/ANIE_ANIE202000539.pdf

    الاتاحة: https://opus.bibliothek.uni-wuerzburg.de/frontdoor/index/index/docId/21487
    https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-214879
    https://doi.org/10.1002/anie.202000539
    https://opus.bibliothek.uni-wuerzburg.de/files/21487/ANIE_ANIE202000539.pdf

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  16. 16
    Academic Journal
    Predicting 19 F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex

    المؤلفون: Dietschreit, Johannes C. B., Wagner, Annika, Le, T. Anh, Klein, Philipp, Schindelin, Hermann, Opatz, Till, Engels, Bernd, Hellmich, Ute A., Ochsenfeld, Christian

    المساهمون: Deutsche Forschungsgemeinschaft

    المصدر: Angewandte Chemie ; volume 132, issue 31, page 12769-12773 ; ISSN 0044-8249 1521-3757

    الاتاحة: http://dx.doi.org/10.1002/ange.202000539
    https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fange.202000539
    https://onlinelibrary.wiley.com/doi/pdf/10.1002/ange.202000539
    https://onlinelibrary.wiley.com/doi/full-xml/10.1002/ange.202000539

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  17. 17
    Academic Journal
    Calculating free energies from the vibrational density of states function: Validation and critical assessment.

    المؤلفون: Peters, Laurens D. M.1,2 (AUTHOR), Dietschreit, Johannes C. B.1,2 (AUTHOR), Kussmann, Jörg1,2 (AUTHOR), Ochsenfeld, Christian1,2 (AUTHOR) christian.ochsenfeld@uni-muenchen.de

    المصدر: Journal of Chemical Physics. 5/21/2019, Vol. 150 Issue 19, pN.PAG-N.PAG. 11p. 4 Charts, 6 Graphs.

    مصطلحات موضوعية: *DENSITY of states, *THERMODYNAMIC state variables, *FREE energy (Thermodynamics), *IONIZATION energy, *MOLECULAR dynamics, *ANHARMONIC motion


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  18. 18
    Academic Journal
    Development of hetero-triaryls as a new chemotype for subtype-selective and potent Sirt5 inhibition

    المؤلفون: Glas, Carina, Naydenova, Eli, Lechner, Severin, Wössner, Natalie, Yang, Liu, Dietschreit, Johannes C. B., Sun, Hongyan, Jung, Manfred, Kuster, Bernhard, Ochsenfeld, Christian, Bracher, Franz

    المصدر: ISSN: 1768-3254.

    Relation: https://freidok.uni-freiburg.de/data/245296

    الاتاحة: https://freidok.uni-freiburg.de/data/245296
    https://doi.org/10.1016/j.ejmech.2022.114594

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  19. 19
    Academic Journal
    Exponential averaging versus umbrella sampling for computing the QM/MM free energy barrier of the initial step of the desuccinylation reaction catalyzed by sirtuin 5

    المؤلفون: Dietschreit, Johannes C. B., von der Esch, Beatriz, Ochsenfeld, Christian

    المساهمون: Deutsche Forschungsgemeinschaft, Max-Planck-Gesellschaft

    المصدر: Physical Chemistry Chemical Physics ; volume 24, issue 13, page 7723-7731 ; ISSN 1463-9076 1463-9084

    الاتاحة: http://dx.doi.org/10.1039/d1cp05007a
    http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05007A

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  20. 20
    Academic Journal
    Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units

    المؤلفون: Laqua, Henryk, Dietschreit, Johannes C. B., Kussmann, Jörg, Ochsenfeld, Christian

    المساهمون: Deutsche Forschungsgemeinschaft, Max-Planck-Institut f?r Festk?rperforschung

    المصدر: Journal of Chemical Theory and Computation ; volume 18, issue 10, page 6010-6020 ; ISSN 1549-9618 1549-9626

    الاتاحة: http://dx.doi.org/10.1021/acs.jctc.2c00509
    https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00509

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