|
Eine Ebene nach oben |
Gruppiert nach:
Dokumententyp
| Veröffentlichungsdatum
Springe zu: Zeitschriftenartikel
Anzahl der Publikationen: 14
Zeitschriftenartikel
Glas, Carina; Naydenova, Eli; Lechner, Severin; Woessner, Nathalie; Yang, Liu; Dietschreit, Johannes C. B.; Sun, Hongyan; Jung, Manfred; Kuster, Bernhard; Ochsenfeld, Christian und Bracher, Franz
(2022):
Development of hetero-triaryls as a new chemotype for subtype-selective and potent Sirt5 inhibition.
In: European Journal of Medicinal Chemistry, Bd. 240, 114594
Dietschreit, Johannes C. B.; Esch, Beatriz von der und Ochsenfeld, Christian
(2022):
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.
In: Physical Chemistry, Chemical Physics (PCCP), Bd. 24, Nr. 13: S. 7723-7731
Dietschreit, Johannes C. B.; Diestler, Dennis J. und Ochsenfeld, Christian
(2022):
How to obtain reaction free energies from free-energy profiles.
In: Journal of Chemical Physics, Bd. 156, Nr. 11, 114105
Hulm, Andreas; Dietschreit, Johannes C. B. und Ochsenfeld, Christian
(2022):
Statistically optimal analysis of the extended-system adaptive biasing force (eABF) method.
In: Journal of Chemical Physics, Bd. 157, Nr. 2, 24110
Dietschreit, Johannes C. B.; Diestler, Dennis J. J.; Hulm, Andreas; Ochsenfeld, Christian und Gomez-Bombarelli, Rafael
(2022):
From free-energy profiles to activation free energies.
In: Journal of Chemical Physics, Bd. 157, Nr. 8, 84113
Laqua, Henryk; Dietschreit, Johannes C. B.; Kussmann, Jörg und Ochsenfeld, Christian
(2022):
Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the- Identity Approximation, and Graphics Processing Units.
In: Journal of Chemical Theory and Computation, Bd. 18, Nr. 10: S. 6010-6020
Dietschreit, Johannes C. B.; Wagner, Annika; Le, T. Anh; Klein, Philipp; Schindelin, Hermann; Opatz, Till; Engels, Bernd; Hellmich, Ute A. und Ochsenfeld, Christian 
ORCID: https://orcid.org/0000-0002-4189-6558
(2020):
Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex.
In: Angewandte Chemie, Bd. 59, Nr. 31: S. 12669-12673
[PDF, 1MB]
ORCID: https://orcid.org/0000-0002-4189-6558
(2020):
Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex.
In: Angewandte Chemie, Bd. 59, Nr. 31: S. 12669-12673
[PDF, 1MB]
Glas, Carina; Dietschreit, Johannes C. B.; Woessner, Nathalie; Urban, Lars; Ghazy, Ehab; Sippl, Wolfgang; Jung, Manfred; Ochsenfeld, Christian und Bracher, Franz
(2020):
Identification of the subtype-selective Sirt5 inhibitor balsalazide through systematic SAR analysis and rationalization via theoretical investigations.
In: European Journal of Medicinal Chemistry, Bd. 206, 112676
Egli, Jasmine; Schnitzer, Tobias; Dietschreit, Johannes C. B.; Ochsenfeld, Christian und Wennemers, Helma
(2020):
Why Proline? Influence of Ring-Size on the Collagen Triple Helix.
In: Organic Letters, Bd. 22, Nr. 2: S. 348-351
Vogler, Sigurd; Dietschreit, Johannes C. B.; Peters, Laurens D. M. und Ochsenfeld, Christian
(2020):
Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects.
In: Molecular Physics, Bd. 118, e1772515
Esch, Beatriz von der; Dietschreit, Johannes C. B.; Peters, Laurens D. M. und Ochsenfeld, Christian
(2019):
Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5.
In: Journal of Chemical Theory and Computation, Bd. 15, Nr. 12: S. 6660-6667
Peters, Laurens D. M.; Dietschreit, Johannes C. B.; Kussmann, Jörg und Ochsenfeld, Christian
(2019):
Calculating free energies from the vibrational density of states function: Validation and critical assessment.
In: Journal of Chemical Physics, Bd. 150, Nr. 19, 194111
Naydenova, Eli; Dietschreit, Johannes C. B. und Ochsenfeld, Christian
(2019):
Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase.
In: Journal of Physical Chemistry B, Bd. 123, Nr. 19: S. 4173-4179
Dietschreit, Johannes C. B.; Peters, Laurens D. M.; Kussmann, Jörg und Ochsenfeld, Christian
(2019):
Identifying Free Energy Hot-Spots in Molecular Transformations.
In: Journal of Physical Chemistry A, Bd. 123, Nr. 10: S. 2163-2170