From free-energy profiles to activation free energies
Dietschreit, Johannes C. B., Diestler, Dennis J., Hulm, Andreas, Ochsenfeld, Christian, Gómez-Bombarelli, Rafael
Published in The Journal of chemical physics (28.08.2022)
Published in The Journal of chemical physics (28.08.2022)
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Journal Article
Learning pair potentials using differentiable simulations
Wang, Wujie, Wu, Zhenghao, Dietschreit, Johannes C. B., Gómez-Bombarelli, Rafael
Published in The Journal of chemical physics (28.01.2023)
Published in The Journal of chemical physics (28.01.2023)
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Journal Article
Why Proline? Influence of Ring-Size on the Collagen Triple Helix
Egli, Jasmine, Schnitzer, Tobias, Dietschreit, Johannes C. B, Ochsenfeld, Christian, Wennemers, Helma
Published in Organic letters (17.01.2020)
Published in Organic letters (17.01.2020)
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Journal Article
Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5
von der Esch, Beatriz, Dietschreit, Johannes C. B, Peters, Laurens D. M, Ochsenfeld, Christian
Published in Journal of chemical theory and computation (10.12.2019)
Published in Journal of chemical theory and computation (10.12.2019)
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Journal Article
Genetic evaluation of gestation length in Italian Holstein breed
Galluzzo, Ferdinando, Visentin, Giulio, van Kaam, Johannes B C H M, Finocchiaro, Raffaella, Biffani, Stefano, Costa, Angela, Marusi, Maurizio, Cassandro, Martino
Published in Journal of animal breeding and genetics (1986) (01.03.2024)
Published in Journal of animal breeding and genetics (1986) (01.03.2024)
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Journal Article
Identifying Free Energy Hot-Spots in Molecular Transformations
Dietschreit, Johannes C. B, Peters, Laurens D. M, Kussmann, Jörg, Ochsenfeld, Christian
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.03.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.03.2019)
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Journal Article
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles
Tan, Aik Rui, Urata, Shingo, Goldman, Samuel, Dietschreit, Johannes C. B., Gómez-Bombarelli, Rafael
Published in npj computational materials (16.12.2023)
Published in npj computational materials (16.12.2023)
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Journal Article
A series of pregnancies in women with inherited metabolic disease
Langendonk, Janneke G, Roos, Jonathan CP, Angus, Lindsay, Williams, Monique, Karstens, François PJ, de Klerk, Johannes BC, Maritz, Charlé, Ben-Omran, Tawfeg, Williamson, Catherine, Lachmann, Robin H, Murphy, Elaine
Published in Journal of inherited metabolic disease (01.05.2012)
Published in Journal of inherited metabolic disease (01.05.2012)
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Journal Article
How to obtain reaction free energies from free-energy profiles
Dietschreit, Johannes C. B., Diestler, Dennis J., Ochsenfeld, Christian
Published in The Journal of chemical physics (21.03.2022)
Published in The Journal of chemical physics (21.03.2022)
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Journal Article
Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units
Laqua, Henryk, Dietschreit, Johannes C. B., Kussmann, Jörg, Ochsenfeld, Christian
Published in Journal of chemical theory and computation (11.10.2022)
Published in Journal of chemical theory and computation (11.10.2022)
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Journal Article
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
Dietschreit, Johannes C B, von der Esch, Beatriz, Ochsenfeld, Christian
Published in Physical chemistry chemical physics : PCCP (30.03.2022)
Published in Physical chemistry chemical physics : PCCP (30.03.2022)
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Journal Article
Entropy and Energy Profiles of Chemical Reactions
Dietschreit, Johannes C. B., Diestler, Dennis J., Gómez-Bombarelli, Rafael
Published in Journal of chemical theory and computation (22.08.2023)
Published in Journal of chemical theory and computation (22.08.2023)
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Journal Article
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
Szántó, Judit Katalin, Dietschreit, Johannes C B, Shein, Mikhail, Schütz, Anne K, Ochsenfeld, Christian
Published in Journal of chemical theory and computation (26.03.2024)
Published in Journal of chemical theory and computation (26.03.2024)
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Journal Article