Laage D - Search Results

1

Activation and friction in enzymatic loop opening and closing dynamics.

Zinovjev K, Guénon P, Ramos-Guzmán CA, Ruiz-Pernía JJ, Laage D, Tuñón I. Zinovjev K, et al. Among authors: laage d. Nat Commun. 2024 Mar 20;15(1):2490. doi: 10.1038/s41467-024-46723-9. Nat Commun. 2024. PMID: 38509080 Free PMC article.

2

Water dynamics in protein hydration shells: the molecular origins of the dynamical perturbation.

Fogarty AC, Laage D. Fogarty AC, et al. Among authors: laage d. J Phys Chem B. 2014 Jul 17;118(28):7715-29. doi: 10.1021/jp409805p. Epub 2014 Feb 10. J Phys Chem B. 2014. PMID: 24479585 Free PMC article.

3

Are there dynamical effects in enzyme catalysis? Some thoughts concerning the enzymatic chemical step.

Tuñón I, Laage D, Hynes JT. Tuñón I, et al. Among authors: laage d. Arch Biochem Biophys. 2015 Sep 15;582:42-55. doi: 10.1016/j.abb.2015.06.004. Epub 2015 Jun 15. Arch Biochem Biophys. 2015. PMID: 26087289 Free PMC article.

4

Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent.

Duboué-Dijon E, Pluhařová E, Domin D, Sen K, Fogarty AC, Chéron N, Laage D. Duboué-Dijon E, et al. Among authors: laage d. J Phys Chem B. 2017 Jul 27;121(29):7027-7041. doi: 10.1021/acs.jpcb.7b03102. Epub 2017 Jul 17. J Phys Chem B. 2017. PMID: 28675789

5

Explicit Models of Motion to Understand Protein Side-Chain Dynamics.

Bolik-Coulon N, Languin-Cattoën O, Carnevale D, Zachrdla M, Laage D, Sterpone F, Stirnemann G, Ferrage F. Bolik-Coulon N, et al. Among authors: laage d. Phys Rev Lett. 2022 Nov 11;129(20):203001. doi: 10.1103/PhysRevLett.129.203001. Phys Rev Lett. 2022. PMID: 36462011

6

Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling.

David R, Tuñón I, Laage D. David R, et al. Among authors: laage d. J Am Chem Soc. 2024 May 22;146(20):14213-14224. doi: 10.1021/jacs.4c03445. Epub 2024 May 13. J Am Chem Soc. 2024. PMID: 38739765

7

Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange.

Gomez A, Thompson WH, Laage D. Gomez A, et al. Among authors: laage d. Nat Chem. 2024 Nov;16(11):1838-1844. doi: 10.1038/s41557-024-01593-y. Epub 2024 Aug 20. Nat Chem. 2024. PMID: 39164581

8

Temperature dependence of hydrophobic hydration dynamics: from retardation to acceleration.

Duboué-Dijon E, Fogarty AC, Laage D. Duboué-Dijon E, et al. Among authors: laage d. J Phys Chem B. 2014 Feb 13;118(6):1574-83. doi: 10.1021/jp408603n. Epub 2014 Feb 4. J Phys Chem B. 2014. PMID: 24460522

9

Comparative study of hydration shell dynamics around a hyperactive antifreeze protein and around ubiquitin.

Duboué-Dijon E, Laage D. Duboué-Dijon E, et al. Among authors: laage d. J Chem Phys. 2014 Dec 14;141(22):22D529. doi: 10.1063/1.4902822. J Chem Phys. 2014. PMID: 25494800

10

Dynamical Disorder in the DNA Hydration Shell.

Duboué-Dijon E, Fogarty AC, Hynes JT, Laage D. Duboué-Dijon E, et al. Among authors: laage d. J Am Chem Soc. 2016 Jun 22;138(24):7610-20. doi: 10.1021/jacs.6b02715. Epub 2016 Jun 9. J Am Chem Soc. 2016. PMID: 27240107

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