| Finding reactive configurations: a machine learning approach for estimating energy barriers applied to Sirtuin 5 B von der Esch, JCB Dietschreit, LDM Peters, C Ochsenfeld Journal of Chemical Theory and Computation 15 (12), 6660-6667, 2019 | 23 | 2019 |
| Why proline? Influence of ring-size on the collagen triple helix J Egli, T Schnitzer, JCB Dietschreit, C Ochsenfeld, H Wennemers Organic letters 22 (2), 348-351, 2019 | 20 | 2019 |
| Learning pair potentials using differentiable simulations W Wang, Z Wu, JCB Dietschreit, R Gómez-Bombarelli The Journal of Chemical Physics 158 (4), 2023 | 16 | 2023 |
| Calculating free energies from the vibrational density of states function: Validation and critical assessment LDM Peters, JCB Dietschreit, J Kussmann, C Ochsenfeld The Journal of Chemical Physics 150 (19), 2019 | 16 | 2019 |
| Identification of the subtype-selective Sirt5 inhibitor balsalazide through systematic SAR analysis and rationalization via theoretical investigations C Glas, JCB Dietschreit, N Woessner, L Urban, E Ghazy, W Sippl, M Jung, ... European Journal of Medicinal Chemistry 206, 112676, 2020 | 15 | 2020 |
| Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex JCB Dietschreit, A Wagner, TA Le, P Klein, H Schindelin, T Opatz, ... Angewandte Chemie International Edition 59 (31), 12669-12673, 2020 | 14 | 2020 |
| Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles AR Tan, S Urata, S Goldman, JCB Dietschreit, R Gómez-Bombarelli npj Computational Materials 9 (1), 225, 2023 | 12 | 2023 |
| From free-energy profiles to activation free energies JCB Dietschreit, DJ Diestler, A Hulm, C Ochsenfeld, R Gómez-Bombarelli The Journal of Chemical Physics 157 (8), 2022 | 12 | 2022 |
| Identifying free energy hot-spots in molecular transformations JCB Dietschreit, LDM Peters, J Kussmann, C Ochsenfeld The Journal of Physical Chemistry A 123 (10), 2163-2170, 2019 | 12 | 2019 |
| How to obtain reaction free energies from free-energy profiles JCB Dietschreit, DJ Diestler, C Ochsenfeld The Journal of Chemical Physics 156 (11), 2022 | 10 | 2022 |
| Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase E Naydenova, JCB Dietschreit, C Ochsenfeld The Journal of Physical Chemistry B 123 (19), 4173-4179, 2019 | 10 | 2019 |
| Statistically optimal analysis of the extended-system adaptive biasing force (eABF) method A Hulm, JCB Dietschreit, C Ochsenfeld The Journal of Chemical Physics 157 (2), 2022 | 8 | 2022 |
| Accelerating hybrid density functional theory molecular dynamics simulations by seminumerical integration, resolution-of-the-identity approximation, and graphics processing units H Laqua, JCB Dietschreit, J Kussmann, C Ochsenfeld Journal of Chemical Theory and Computation 18 (10), 6010-6020, 2022 | 6 | 2022 |
| Differentiable simulations for enhanced sampling of rare events M Sipka, JCB Dietschreit, L Grajciar, R Gómez-Bombarelli International Conference on Machine Learning, 31990-32007, 2023 | 5 | 2023 |
| Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects S Vogler, JCB Dietschreit, LDM Peters, C Ochsenfeld Molecular Physics 118 (19-20), e1772515, 2020 | 5 | 2020 |
| Development of hetero-triaryls as a new chemotype for subtype-selective and potent Sirt5 inhibition C Glas, E Naydenova, S Lechner, N Wössner, L Yang, JCB Dietschreit, ... European Journal of Medicinal Chemistry 240, 114594, 2022 | 4 | 2022 |
| Entropy and Energy Profiles of Chemical Reactions JCB Dietschreit, DJ Diestler, R Gómez-Bombarelli Journal of Chemical Theory and Computation 19 (16), 5369-5379, 2023 | 3 | 2023 |
| 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 JCB Dietschreit, B von der Esch, C Ochsenfeld Physical Chemistry Chemical Physics 24 (13), 7723-7731, 2022 | 2 | 2022 |
| Chemically realistic tetrahedral lattice models for polymer chains: Application to polyethylene oxide JCB Dietschreit, DJ Diestler, EW Knapp Journal of Chemical Theory and Computation 12 (5), 2388-2400, 2016 | 2 | 2016 |
| Models for Self‐Avoiding Polymer Chains on the Tetrahedral Lattice J Dietschreit, DJ Diestler, EW Knapp Macromolecular Theory and Simulations 23 (7), 452-463, 2014 | 1 | 2014 |
Christian OchsenfeldChair of Theoretical Chemistry, University of Munich (LMU)Verified email at cup.uni-muenchen.de
