Johannes C B Dietschreit

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 17

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

Organic letters

Physical chemistry chemical physics : PCCP

Ludwig-Maximilians-Universitat Munchen

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Ludwig-Maximilians-Universitat Munchen Dec 01 2016

Germany

PhD Student :: Chemistry

Publications

Judit Katalin Szántó, Johannes C B Dietschreit, Mikhail Shein, Anne Kathrin Schütz, Christian Ochsenfeld
Systematic QM/MM Study for Predicting 31 P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment. Journal of chemical theory and computation 20 (6) (2024)
Maximilian C Pöverlein, Andreas Hulm, Johannes C B Dietschreit, Jörg Kussmann, Christian Ochsenfeld, Ville R I Kaila
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling. Journal of chemical theory and computation 20 (13) (2024)
Judit Katalin Szántó, Johannes C B Dietschreit, Mikhail Shein, Anne Kathrin Schütz, Christian Ochsenfeld
Systematic QM/MM Study for Predicting 31 P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment. Journal of chemical theory and computation (2024)
Soojung Yang, Juno Nam, Johannes C B Dietschreit, Rafael Gomez-Bombarelli
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation. Journal of chemical theory and computation 20 (15) (2024)
Judit Katalin Szántó, Johannes C B Dietschreit, Mikhail Shein, Anne Kathrin Schütz, Christian Ochsenfeld
Systematic QM/MM Study for Predicting 31 P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment. Journal of chemical theory and computation 20 (6) (2024)
Judit Katalin Szántó, Johannes C B Dietschreit, Mikhail Shein, Anne Kathrin Schütz, Christian Ochsenfeld
Systematic QM/MM Study for Predicting 31 P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment. Journal of chemical theory and computation 20 (6) (2024)
Maximilian C Pöverlein, Andreas Hulm, Johannes C B Dietschreit, Jörg Kussmann, Christian Ochsenfeld, Ville R I Kaila
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling. Journal of chemical theory and computation (2024)
Soojung Yang, Juno Nam, Johannes C B Dietschreit, Rafael Gomez-Bombarelli
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation. Journal of chemical theory and computation (2024)
Judit Katalin Szántó, Johannes C B Dietschreit, Mikhail Shein, Anne Kathrin Schütz, Christian Ochsenfeld
Systematic QM/MM Study for Predicting 31 P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment. Journal of chemical theory and computation 20 (6) (2024)
Wujie Wang, Zhenghao Wu, Johannes C B Dietschreit, Rafael Gomez-Bombarelli
Learning pair potentials using differentiable simulations. The Journal of chemical physics 158 (4) (2023)
Andreas Hulm, Johannes C B Dietschreit, Christian Ochsenfeld
Statistically optimal analysis of the extended-system adaptive biasing force (eABF) method. The Journal of chemical physics 157 (2) (2022)
Henryk Laqua, Johannes C B Dietschreit, Jörg Kussmann, Christian Ochsenfeld
Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units. Journal of chemical theory and computation 18 (10) (2022)
Johannes C B Dietschreit, Beatriz von der Esch, Christian Ochsenfeld
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. Physical chemistry chemical physics : PCCP 24 (13) (2022)
Johannes C B Dietschreit, Annika Wagner, T Anh Le, Philipp Klein, Hermann Schindelin, Jason Sirleaf, Bernd Engels, Ute A Hellmich, Christian Ochsenfeld
Predicting 19 F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase-Inhibitor Complex. Angewandte Chemie (International ed. in English) 59 (31) (2020)
Jasmine Egli, Tobias Schnitzer, Johannes C B Dietschreit, Christian Ochsenfeld, Helma Wennemers
Why Proline? Influence of Ring-Size on the Collagen Triple Helix. Organic letters 22 (2) (2019)
Eli Naydenova, Johannes C B Dietschreit, Christian Ochsenfeld
Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase. The journal of physical chemistry. B 123 (19) (2019)
Beatriz von der Esch, Johannes C B Dietschreit, Laurens D M Peters, Christian Ochsenfeld
Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5. Journal of chemical theory and computation 15 (12) (2019)

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Publication Activity (10 Years)

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Johannes C B Dietschreit