Kleinekathöfer U - Search Results

1

Excitons in a photosynthetic light-harvesting system: a combined molecular dynamics, quantum chemistry, and polaron model study.

Damjanović A, Kosztin I, Kleinekathöfer U, Schulten K. Damjanović A, et al. Among authors: kleinekathofer u. Phys Rev E Stat Nonlin Soft Matter Phys. 2002 Mar;65(3 Pt 1):031919. doi: 10.1103/PhysRevE.65.031919. Epub 2002 Mar 6. Phys Rev E Stat Nonlin Soft Matter Phys. 2002. PMID: 11909121

2

Importance of the lysine cluster in the translocation of anions through the pyrophosphate specific channel OprO.

Piselli C, Golla VK, Benz R, Kleinekathöfer U. Piselli C, et al. Among authors: kleinekathofer u. Biochim Biophys Acta Biomembr. 2023 Feb;1865(2):184086. doi: 10.1016/j.bbamem.2022.184086. Epub 2022 Nov 9. Biochim Biophys Acta Biomembr. 2023. PMID: 36370909 Free article.

3

Fast prediction of antibiotic permeability through membrane channels using Brownian dynamics.

Acharya A, Jana K, Gurvic D, Zachariae U, Kleinekathöfer U. Acharya A, et al. Among authors: kleinekathofer u. Biophys J. 2023 Jul 25;122(14):2996-3007. doi: 10.1016/j.bpj.2023.03.035. Epub 2023 Mar 28. Biophys J. 2023. PMID: 36992560 Free PMC article.

4

Incoherent Energy Transfer between the Baseplate and FMO Protein Explored at Ideal Geometries.

Götze JP, Maity S, Kleinekathöfer U. Götze JP, et al. Among authors: kleinekathofer u. J Phys Chem B. 2023 Sep 21;127(37):7829-7838. doi: 10.1021/acs.jpcb.3c02568. Epub 2023 Sep 10. J Phys Chem B. 2023. PMID: 37691433

5

Multifidelity Machine Learning for Molecular Excitation Energies.

Vinod V, Maity S, Zaspel P, Kleinekathöfer U. Vinod V, et al. Among authors: kleinekathofer u. J Chem Theory Comput. 2023 Nov 14;19(21):7658-7670. doi: 10.1021/acs.jctc.3c00882. Epub 2023 Oct 20. J Chem Theory Comput. 2023. PMID: 37862054

6

Conformational Dynamics of Loop L3 in OmpF: Implications toward Antibiotic Translocation and Voltage Gating.

Acharya A, Ghai I, Piselli C, Prajapati JD, Benz R, Winterhalter M, Kleinekathöfer U. Acharya A, et al. Among authors: kleinekathofer u. J Chem Inf Model. 2023 Feb 13;63(3):910-927. doi: 10.1021/acs.jcim.2c01108. Epub 2022 Dec 16. J Chem Inf Model. 2023. PMID: 36525563

7

Antibiotic Charge Profile Determines the Extent of L3 Dynamics in OmpF: An Expedited Passage for Molecules with a Positive Charge.

Acharya A, Jana K, Kleinekathöfer U. Acharya A, et al. Among authors: kleinekathofer u. J Phys Chem B. 2023 Dec 21;127(50):10766-10777. doi: 10.1021/acs.jpcb.3c04557. Epub 2023 Dec 8. J Phys Chem B. 2023. PMID: 38064341

8

BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B₁₂ uptake in gut Bacteroides.

Abellon-Ruiz J, Jana K, Silale A, Frey AM, Baslé A, Trost M, Kleinekathöfer U, van den Berg B. Abellon-Ruiz J, et al. Among authors: kleinekathofer u. Nat Commun. 2023 Aug 5;14(1):4714. doi: 10.1038/s41467-023-40427-2. Nat Commun. 2023. PMID: 37543597 Free PMC article.

9

Quest for spatially correlated fluctuations in the FMO light-harvesting complex.

Olbrich C, Strümpfer J, Schulten K, Kleinekathöfer U. Olbrich C, et al. Among authors: kleinekathofer u. J Phys Chem B. 2011 Feb 3;115(4):758-64. doi: 10.1021/jp1099514. Epub 2010 Dec 10. J Phys Chem B. 2011. PMID: 21142050 Free PMC article.

10

Domain motion of individual F1-ATPase β-subunits during unbiased molecular dynamics simulations.

Kleinekathöfer U, Isralewitz B, Dittrich M, Schulten K. Kleinekathöfer U, et al. J Phys Chem A. 2011 Jun 30;115(25):7267-74. doi: 10.1021/jp2005088. Epub 2011 Apr 1. J Phys Chem A. 2011. PMID: 21452901 Free PMC article.

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