Kleinekathöfer U - Search Results

1

Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes.

Bold BM , Sokolov M , Maity S , Wanko M , Dohmen PM , Kranz JJ , Kleinekathöfer U , Höfener S , Elstner M . Bold BM , et al. Among authors: kleinekathofer u. Phys Chem Chem Phys. 2020 May 21;22(19):10500-10518. doi: 10.1039/c9cp05753f. Epub 2020 Jan 17. Phys Chem Chem Phys. 2020. PMID: 31950960

2

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.

3

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.

4

Solvent fluctuations drive the hole transfer in DNA: a mixed quantum-classical study.

Kubar T, Kleinekathöfer U, Elstner M. Kubar T, et al. Among authors: kleinekathofer u. J Phys Chem B. 2009 Oct 1;113(39):13107-17. doi: 10.1021/jp9073587. J Phys Chem B. 2009. PMID: 19725541

5

Time-dependent atomistic view on the electronic relaxation in light-harvesting system II.

Olbrich C, Kleinekathöfer U. Olbrich C, et al. Among authors: kleinekathofer u. J Phys Chem B. 2010 Sep 30;114(38):12427-37. doi: 10.1021/jp106542v. J Phys Chem B. 2010. PMID: 20809619

6

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.

7

From atomistic modeling to excitation transfer and two-dimensional spectra of the FMO light-harvesting complex.

Olbrich C, Jansen TL, Liebers J, Aghtar M, Strümpfer J, Schulten K, Knoester J, Kleinekathöfer U. Olbrich C, et al. Among authors: kleinekathofer u. J Phys Chem B. 2011 Jul 7;115(26):8609-21. doi: 10.1021/jp202619a. Epub 2011 Jun 14. J Phys Chem B. 2011. PMID: 21635010 Free PMC article.

8

Time-dependent view of sequential transport through molecules with rapidly fluctuating bridges.

Popescu B, Woiczikowski PB, Elstner M, Kleinekathöfer U. Popescu B, et al. Among authors: kleinekathofer u. Phys Rev Lett. 2012 Oct 26;109(17):176802. doi: 10.1103/PhysRevLett.109.176802. Epub 2012 Oct 23. Phys Rev Lett. 2012. PMID: 23215213

9

The FMO complex in a glycerol-water mixture.

Aghtar M, Strümpfer J, Olbrich C, Schulten K, Kleinekathöfer U. Aghtar M, et al. Among authors: kleinekathofer u. J Phys Chem B. 2013 Jun 20;117(24):7157-63. doi: 10.1021/jp311380k. Epub 2013 Jun 6. J Phys Chem B. 2013. PMID: 23697741 Free PMC article.

10

Atomistic modeling of two-dimensional electronic spectra and excited-state dynamics for a Light Harvesting 2 complex.

van der Vegte CP, Prajapati JD, Kleinekathöfer U, Knoester J, Jansen TL. van der Vegte CP, et al. Among authors: kleinekathofer u. J Phys Chem B. 2015 Jan 29;119(4):1302-13. doi: 10.1021/jp509247p. Epub 2015 Jan 16. J Phys Chem B. 2015. PMID: 25554919

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