Bereau T - Search Results

1

Data-driven discovery of cardiolipin-selective small molecules by computational active learning.

Mohr B, Shmilovich K, Kleinwächter IS, Schneider D, Ferguson AL, Bereau T. Mohr B, et al. Among authors: bereau t. Chem Sci. 2022 Mar 2;13(16):4498-4511. doi: 10.1039/d2sc00116k. eCollection 2022 Apr 20. Chem Sci. 2022. PMID: 35656132 Free PMC article.

2

Automated parametrization of the coarse-grained Martini force field for small organic molecules.

Bereau T, Kremer K. Bereau T, et al. J Chem Theory Comput. 2015 Jun 9;11(6):2783-91. doi: 10.1021/acs.jctc.5b00056. Epub 2015 May 12. J Chem Theory Comput. 2015. PMID: 26575571

3

Nitrated Fatty Acids Modulate the Physical Properties of Model Membranes and the Structure of Transmembrane Proteins.

Franz J, Bereau T, Pannwitt S, Anbazhagan V, Lehr A, Nubbemeyer U, Dietz U, Bonn M, Weidner T, Schneider D. Franz J, et al. Among authors: bereau t. Chemistry. 2017 Jul 18;23(40):9690-9697. doi: 10.1002/chem.201702041. Epub 2017 Jun 29. Chemistry. 2017. PMID: 28504864

4

Resolution limit of data-driven coarse-grained models spanning chemical space.

Kanekal KH, Bereau T. Kanekal KH, et al. Among authors: bereau t. J Chem Phys. 2019 Oct 28;151(16):164106. doi: 10.1063/1.5119101. J Chem Phys. 2019. PMID: 31675850

5

The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity.

Kleinwächter IS, Pannwitt S, Centi A, Hellmann N, Thines E, Bereau T, Schneider D. Kleinwächter IS, et al. Among authors: bereau t. Membranes (Basel). 2021 Mar 31;11(4):254. doi: 10.3390/membranes11040254. Membranes (Basel). 2021. PMID: 33807437 Free PMC article.

6

CLiB - a novel cardiolipin-binder isolated via data-driven and in vitro screening.

Kleinwächter I, Mohr B, Joppe A, Hellmann N, Bereau T, Osiewacz HD, Schneider D. Kleinwächter I, et al. Among authors: bereau t. RSC Chem Biol. 2022 Jun 10;3(7):941-954. doi: 10.1039/d2cb00125j. eCollection 2022 Jul 6. RSC Chem Biol. 2022. PMID: 35866160 Free PMC article.

7

Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics.

Mohr B, van der Mast D, Bereau T. Mohr B, et al. Among authors: bereau t. J Chem Theory Comput. 2023 Jul 25;19(14):4770-4779. doi: 10.1021/acs.jctc.3c00201. Epub 2023 Jul 3. J Chem Theory Comput. 2023. PMID: 37395557 Free PMC article.

8

Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules.

Bereau T, Andrienko D, von Lilienfeld OA. Bereau T, et al. J Chem Theory Comput. 2015 Jul 14;11(7):3225-33. doi: 10.1021/acs.jctc.5b00301. J Chem Theory Comput. 2015. PMID: 26575759

9

Folding and insertion thermodynamics of the transmembrane WALP peptide.

Bereau T, Bennett WF, Pfaendtner J, Deserno M, Karttunen M. Bereau T, et al. J Chem Phys. 2015 Dec 28;143(24):243127. doi: 10.1063/1.4935487. J Chem Phys. 2015. PMID: 26723612

10

Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information.

Rudzinski JF, Kremer K, Bereau T. Rudzinski JF, et al. Among authors: bereau t. J Chem Phys. 2016 Feb 7;144(5):051102. doi: 10.1063/1.4941455. J Chem Phys. 2016. PMID: 26851901

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