Wolf S - Search Results

1

The Onset of Molecule-Spanning Dynamics in Heat Shock Protein Hsp90.

Sohmen B, Beck C, Frank V, Seydel T, Hoffmann I, Hermann B, Nüesch M, Grimaldo M, Schreiber F, Wolf S, Roosen-Runge F, Hugel T. Sohmen B, et al. Among authors: wolf s. Adv Sci (Weinh). 2023 Dec;10(36):e2304262. doi: 10.1002/advs.202304262. Epub 2023 Nov 20. Adv Sci (Weinh). 2023. PMID: 37984887 Free PMC article.

2

Hierarchical dynamics in allostery following ATP hydrolysis monitored by single molecule FRET measurements and MD simulations.

Wolf S, Sohmen B, Hellenkamp B, Thurn J, Stock G, Hugel T. Wolf S, et al. Chem Sci. 2021 Jan 15;12(9):3350-3359. doi: 10.1039/d0sc06134d. Chem Sci. 2021. PMID: 34164105 Free PMC article.

3

Anisotropic Friction in a Ligand-Protein Complex.

Cai W, Jäger M, Bullerjahn JT, Hugel T, Wolf S, Balzer BN. Cai W, et al. Among authors: wolf s. Nano Lett. 2023 May 24;23(10):4111-4119. doi: 10.1021/acs.nanolett.2c04632. Epub 2023 Mar 22. Nano Lett. 2023. PMID: 36948207 Free PMC article.

4

Predicting Protein-Ligand Binding and Unbinding Kinetics with Biased MD Simulations and Coarse-Graining of Dynamics: Current State and Challenges.

Wolf S. Wolf S. J Chem Inf Model. 2023 May 22;63(10):2902-2910. doi: 10.1021/acs.jcim.3c00151. Epub 2023 May 3. J Chem Inf Model. 2023. PMID: 37133392 Review.

5

Identification and Validation of Reaction Coordinates Describing Protein Functional Motion: Hierarchical Dynamics of T4 Lysozyme.

Ernst M, Wolf S, Stock G. Ernst M, et al. Among authors: wolf s. J Chem Theory Comput. 2017 Oct 10;13(10):5076-5088. doi: 10.1021/acs.jctc.7b00571. Epub 2017 Sep 29. J Chem Theory Comput. 2017. PMID: 28915045

6

Nonequilibrium Modeling of the Elementary Step in PDZ3 Allosteric Communication.

Ali AAAI, Gulzar A, Wolf S, Stock G. Ali AAAI, et al. Among authors: wolf s. J Phys Chem Lett. 2022 Oct 27;13(42):9862-9868. doi: 10.1021/acs.jpclett.2c02821. Epub 2022 Oct 17. J Phys Chem Lett. 2022. PMID: 36251493

7

Path separation of dissipation-corrected targeted molecular dynamics simulations of protein-ligand unbinding.

Wolf S, Post M, Stock G. Wolf S, et al. J Chem Phys. 2023 Mar 28;158(12):124106. doi: 10.1063/5.0138761. J Chem Phys. 2023. PMID: 37003731

Using dissipation-corrected targeted molecular dynamics in combination with temperature-boosted Langevin equation simulations [S. Wolf et al., Nat. Commun. 11, 2918 (2020)] applied to a two-dimensional model and the trypsin-benzamidine complex as test systems, we as …

Using dissipation-corrected targeted molecular dynamics in combination with temperature-boosted Langevin equation simulations [S. …

8

Investigation of Rare Protein Conformational Transitions via Dissipation-Corrected Targeted Molecular Dynamics.

Post M, Wolf S, Stock G. Post M, et al. Among authors: wolf s. J Chem Theory Comput. 2023 Dec 12;19(23):8978-8986. doi: 10.1021/acs.jctc.3c01017. Epub 2023 Nov 27. J Chem Theory Comput. 2023. PMID: 38011829

9

Nonadiabatic dynamics of molecules interacting with metal surfaces: A quantum-classical approach based on Langevin dynamics and the hierarchical equations of motion.

Rudge SL, Kaspar C, Grether RL, Wolf S, Stock G, Thoss M. Rudge SL, et al. Among authors: wolf s. J Chem Phys. 2024 May 14;160(18):184106. doi: 10.1063/5.0204307. J Chem Phys. 2024. PMID: 38716846

10

2D-IR Spectroscopy of an AHA Labeled Photoswitchable PDZ2 Domain.

Stucki-Buchli B, Johnson PJM, Bozovic O, Zanobini C, Koziol KL, Hamm P, Gulzar A, Wolf S, Buchenberg S, Stock G. Stucki-Buchli B, et al. Among authors: wolf s. J Phys Chem A. 2017 Dec 14;121(49):9435-9445. doi: 10.1021/acs.jpca.7b09675. Epub 2017 Dec 4. J Phys Chem A. 2017. PMID: 29160709

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