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Items: 1 to 50 of 170

1.

Biological relevance of charge transfer branching pathways in photolyases.

Holub D, Lamparter T, Elstner M, Gillet N.

Phys Chem Chem Phys. 2019 Aug 21;21(31):17072-17081. doi: 10.1039/c9cp01609k. Epub 2019 Jul 17.

PMID:
31313765
2.

Triptycene End-Capped Quinoxalinophenanthrophenazines (QPPs): Influence of Substituents and Conditions on Aggregation in the Solid State.

Ueberricke L, Holub D, Kranz J, Rominger F, Elstner M, Mastalerz M.

Chemistry. 2019 Jun 18. doi: 10.1002/chem.201902002. [Epub ahead of print]

PMID:
31210369
3.

What accounts for the different functions in photolyases and cryptochromes: a computational study of proton transfers to FAD.

Holub D, Kubař T, Mast T, Elstner M, Gillet N.

Phys Chem Chem Phys. 2019 Jun 5;21(22):11956-11966. doi: 10.1039/c9cp00694j.

PMID:
31134233
4.

Origin of the Solvatochromism in Organic Fluorophores with Flexible Side Chains: A Case Study of Flugi-2.

Wolff FE, Höfener S, Elstner M, Wesołowski TA.

J Phys Chem A. 2019 May 30;123(21):4581-4587. doi: 10.1021/acs.jpca.9b02474. Epub 2019 May 15.

PMID:
31046275
5.

Correction: Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2.

Guo Y, Wolff FE, Schapiro I, Elstner M, Marazzi M.

Phys Chem Chem Phys. 2019 May 8;21(18):9605. doi: 10.1039/c9cp90114k.

PMID:
31011726
6.

Tetrameric Charge-Zipper Assembly of the TisB Peptide in Membranes-Computer Simulation and Experiment.

Schneider V, Wadhwani P, Reichert J, Bürck J, Elstner M, Ulrich AS, Kubař T.

J Phys Chem B. 2019 Feb 28;123(8):1770-1779. doi: 10.1021/acs.jpcb.8b12087. Epub 2019 Feb 14.

PMID:
30706705
7.

Two aspartate residues close to the lesion binding site of Agrobacterium (6-4) photolyase are required for Mg2+ stimulation of DNA repair.

Ma H, Holub D, Gillet N, Kaeser G, Thoulass K, Elstner M, Krauß N, Lamparter T.

FEBS J. 2019 May;286(9):1765-1779. doi: 10.1111/febs.14770. Epub 2019 Feb 14.

PMID:
30706696
8.

Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2.

Guo Y, Wolff FE, Schapiro I, Elstner M, Marazzi M.

Phys Chem Chem Phys. 2018 Nov 7;20(43):27501-27509. doi: 10.1039/c8cp05210g. Erratum in: Phys Chem Chem Phys. 2019 May 8;21(18):9605.

PMID:
30362495
9.

Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model.

Vujović M, Huynh M, Steiner S, Garcia-Fernandez P, Elstner M, Cui Q, Gruden M.

J Comput Chem. 2019 Jan 15;40(2):400-413. doi: 10.1002/jcc.25614. Epub 2018 Oct 9.

PMID:
30299559
10.

Best of Two Worlds? How MD Simulations of Amphiphilic Helical Peptides in Membranes Can Complement Data from Oriented Solid-State NMR.

Reißer S, Strandberg E, Steinbrecher T, Elstner M, Ulrich AS.

J Chem Theory Comput. 2018 Nov 13;14(11):6002-6014. doi: 10.1021/acs.jctc.8b00283. Epub 2018 Oct 5.

PMID:
30289704
11.

Coupled-perturbed DFTB-QM/MM metadynamics: Application to proton-coupled electron transfer.

Gillet N, Elstner M, Kubař T.

J Chem Phys. 2018 Aug 21;149(7):072328. doi: 10.1063/1.5027100.

PMID:
30134697
12.

Molecular Insights into Variable Electron Transfer in Amphibian Cryptochrome.

Sjulstok E, Lüdemann G, Kubař T, Elstner M, Solov'yov IA.

Biophys J. 2018 Jun 5;114(11):2563-2572. doi: 10.1016/j.bpj.2018.04.014.

13.

On the mechanism of spontaneous thiol-disulfide exchange in proteins.

Putzu M, Gräter F, Elstner M, Kubař T.

Phys Chem Chem Phys. 2018 Jun 13;20(23):16222-16230. doi: 10.1039/c8cp01325j.

PMID:
29863196
14.

Vestibular rehabilitation therapy and Nintendo Wii balance board training both improve postural control in bilateral vestibulopathy.

Jahn K, Saul AK, Elstner M, Sapa K, Kellerer S.

J Neurol. 2018 Oct;265(Suppl 1):70-73. doi: 10.1007/s00415-018-8882-z. Epub 2018 May 3. No abstract available.

PMID:
29725843
15.

Functional role of an unusual tyrosine residue in the electron transfer chain of a prokaryotic (6-4) photolyase.

Holub D, Ma H, Krauß N, Lamparter T, Elstner M, Gillet N.

Chem Sci. 2017 Dec 11;9(5):1259-1272. doi: 10.1039/c7sc03386a. eCollection 2018 Feb 7.

16.

Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning.

Kranz JJ, Kubillus M, Ramakrishnan R, von Lilienfeld OA, Elstner M.

J Chem Theory Comput. 2018 May 8;14(5):2341-2352. doi: 10.1021/acs.jctc.7b00933. Epub 2018 Apr 4.

PMID:
29579387
17.

"siRNA traffic lights": arabino-configured 2'-anchors for fluorescent dyes are key for dual color readout in cell imaging.

Steinmeyer J, Walter HK, Bichelberger MA, Schneider V, Kubař T, Rönicke F, Olshausen B, Nienhaus K, Nienhaus GU, Schepers U, Elstner M, Wagenknecht HA.

Org Biomol Chem. 2018 May 23;16(20):3726-3731. doi: 10.1039/C8OB00417J.

PMID:
29565089
18.

Catalysis of Ground State cis[Formula: see text] trans Isomerization of Bacteriorhodopsin's Retinal Chromophore by a Hydrogen-Bond Network.

Elghobashi-Meinhardt N, Phatak P, Bondar AN, Elstner M, Smith JC.

J Membr Biol. 2018 Jun;251(3):315-327. doi: 10.1007/s00232-018-0027-x. Epub 2018 Mar 8.

PMID:
29516110
19.

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules.

Vuong VQ, Akkarapattiakal Kuriappan J, Kubillus M, Kranz JJ, Mast T, Niehaus TA, Irle S, Elstner M.

J Chem Theory Comput. 2018 Jan 9;14(1):115-125. doi: 10.1021/acs.jctc.7b00947. Epub 2017 Dec 27.

PMID:
29232515
20.

Reaction dynamics of the chimeric channelrhodopsin C1C2.

Hontani Y, Marazzi M, Stehfest K, Mathes T, van Stokkum IHM, Elstner M, Hegemann P, Kennis JTM.

Sci Rep. 2017 Aug 3;7(1):7217. doi: 10.1038/s41598-017-07363-w.

21.

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

Gruden M, Andjeklović L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M.

J Comput Chem. 2017 Sep 30;38(25):2171-2185. doi: 10.1002/jcc.24866. Epub 2017 Jul 24.

22.

Fluorinated Boronic Acid-Appended Pyridinium Salts and 19F NMR Spectroscopy for Diol Sensing.

Axthelm J, Askes SHC, Elstner M, G UR, Görls H, Bellstedt P, Schiller A.

J Am Chem Soc. 2017 Aug 23;139(33):11413-11420. doi: 10.1021/jacs.7b01167. Epub 2017 Aug 9.

PMID:
28719195
23.

Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method.

Kranz JJ, Elstner M, Aradi B, Frauenheim T, Lutsker V, Garcia AD, Niehaus TA.

J Chem Theory Comput. 2017 Apr 11;13(4):1737-1747. doi: 10.1021/acs.jctc.6b01243. Epub 2017 Mar 21.

PMID:
28272887
24.

Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details.

Wolter M, Elstner M, Kleinekathöfer U, Kubař T.

J Phys Chem B. 2017 Jan 26;121(3):529-549. doi: 10.1021/acs.jpcb.6b11384. Epub 2017 Jan 17.

PMID:
28045546
25.

Polaron Effects on Charge Transport through Molecular Wires: A Multiscale Approach.

Kubař T, Elstner M, Popescu B, Kleinekathöfer U.

J Chem Theory Comput. 2017 Jan 10;13(1):286-296. doi: 10.1021/acs.jctc.6b00879. Epub 2016 Dec 16.

PMID:
27983832
26.

Smart hydrogels as storage elements with dispensing functionality in discontinuous microfluidic systems.

Haefner S, Frank P, Elstner M, Nowak J, Odenbach S, Richter A.

Lab Chip. 2016 Oct 5;16(20):3977-3989.

PMID:
27713982
27.
28.

The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate.

Saez DA, Vogt-Geisse S, Inostroza-Rivera R, Kubař T, Elstner M, Toro-Labbé A, Vöhringer-Martinez E.

Phys Chem Chem Phys. 2016 Sep 14;18(34):24033-42. doi: 10.1039/c6cp02821g. Epub 2016 Aug 15.

PMID:
27524496
29.

Simulation of Singlet Exciton Diffusion in Bulk Organic Materials.

Kranz JJ, Elstner M.

J Chem Theory Comput. 2016 Sep 13;12(9):4209-21. doi: 10.1021/acs.jctc.6b00235. Epub 2016 Aug 1.

PMID:
27434173
30.

Analysis of primary visual cortex in dementia with Lewy bodies indicates GABAergic involvement associated with recurrent complex visual hallucinations.

Khundakar AA, Hanson PS, Erskine D, Lax NZ, Roscamp J, Karyka E, Tsefou E, Singh P, Cockell SJ, Gribben A, Ramsay L, Blain PG, Mosimann UP, Lett DJ, Elstner M, Turnbull DM, Xiang CC, Brownstein MJ, O'Brien JT, Taylor JP, Attems J, Thomas AJ, McKeith IG, Morris CM.

Acta Neuropathol Commun. 2016 Jun 30;4(1):66. doi: 10.1186/s40478-016-0334-3.

31.

Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant.

Guo Y, Beyle FE, Bold BM, Watanabe HC, Koslowski A, Thiel W, Hegemann P, Marazzi M, Elstner M.

Chem Sci. 2016 Jun 1;7(6):3879-3891. doi: 10.1039/c6sc00468g. Epub 2016 Feb 26.

32.

Simulation of Temperature-Dependent Charge Transport in Organic Semiconductors with Various Degrees of Disorder.

Heck A, Kranz JJ, Elstner M.

J Chem Theory Comput. 2016 Jul 12;12(7):3087-96. doi: 10.1021/acs.jctc.6b00215. Epub 2016 Jun 8.

PMID:
27224054
33.

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.

Christensen AS, Kubař T, Cui Q, Elstner M.

Chem Rev. 2016 May 11;116(9):5301-37. doi: 10.1021/acs.chemrev.5b00584. Epub 2016 Apr 13. Review.

34.

Relation between Dephasing Time and Energy Gap Fluctuations in Biomolecular Systems.

Mallus MI, Aghtar M, Chandrasekaran S, Lüdemann G, Elstner M, Kleinekathöfer U.

J Phys Chem Lett. 2016 Apr 7;7(7):1102-8. doi: 10.1021/acs.jpclett.6b00134. Epub 2016 Mar 10.

35.

Improved PNIPAAm-Hydrogel Photopatterning by Process Optimisation with Respect to UV Light Sources and Oxygen Content.

Haefner S, Rohn M, Frank P, Paschew G, Elstner M, Richter A.

Gels. 2016 Mar 4;2(1). pii: E10. doi: 10.3390/gels2010010.

36.

Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systems.

Kubillus M, Kubař T, Gaus M, Řezáč J, Elstner M.

J Chem Theory Comput. 2015 Jan 13;11(1):332-42. doi: 10.1021/ct5009137.

PMID:
26889515
37.

Molecular aging of the mammalian vestibular system.

Brosel S, Laub C, Averdam A, Bender A, Elstner M.

Ageing Res Rev. 2016 Mar;26:72-80. doi: 10.1016/j.arr.2015.12.007. Epub 2015 Dec 29. Review.

PMID:
26739358
38.

Conversion of a light-driven proton pump into a light-gated ion channel.

Vogt A, Guo Y, Tsunoda SP, Kateriya S, Elstner M, Hegemann P.

Sci Rep. 2015 Nov 24;5:16450. doi: 10.1038/srep16450.

39.

Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method.

Watanabe HC, Kubař T, Elstner M.

J Chem Theory Comput. 2014 Oct 14;10(10):4242-52. doi: 10.1021/ct5005593.

PMID:
26588122
40.

QM/QM approach to model energy disorder in amorphous organic semiconductors.

Friederich P, Meded V, Symalla F, Elstner M, Wenzel W.

J Chem Theory Comput. 2015 Feb 10;11(2):560-7. doi: 10.1021/ct501023n. Epub 2015 Jan 22.

PMID:
26580913
41.

DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.

Gaus M, Jin H, Demapan D, Christensen AS, Goyal P, Elstner M, Cui Q.

J Chem Theory Comput. 2015 Sep 8;11(9):4205-19. doi: 10.1021/acs.jctc.5b00600. Epub 2015 Aug 24.

42.

Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors.

Heck A, Kranz JJ, Kubař T, Elstner M.

J Chem Theory Comput. 2015 Nov 10;11(11):5068-82. doi: 10.1021/acs.jctc.5b00719. Epub 2015 Oct 16.

PMID:
26574305
43.

Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins.

Ngo V, da Silva MC, Kubillus M, Li H, Roux B, Elstner M, Cui Q, Salahub DR, Noskov SY.

J Chem Theory Comput. 2015 Oct 13;11(10):4992-5001. doi: 10.1021/acs.jctc.5b00524. Epub 2015 Oct 5.

44.

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.

Christensen AS, Elstner M, Cui Q.

J Chem Phys. 2015 Aug 28;143(8):084123. doi: 10.1063/1.4929335.

45.

Molecular Dynamics Investigation of gluazo, a Photo-Switchable Ligand for the Glutamate Receptor GluK2.

Guo Y, Wolter T, Kubař T, Sumser M, Trauner D, Elstner M.

PLoS One. 2015 Aug 26;10(8):e0135399. doi: 10.1371/journal.pone.0135399. eCollection 2015.

46.

Charge carrier mobilities in organic semiconductors: crystal engineering and the importance of molecular contacts.

Bashir A, Heck A, Narita A, Feng X, Nefedov A, Rohwerder M, Müllen K, Elstner M, Wöll C.

Phys Chem Chem Phys. 2015 Sep 14;17(34):21988-96. doi: 10.1039/c5cp03171k. Epub 2015 Aug 3.

PMID:
26235109
47.

Playing Tic-Tac-Toe with a Sugar-Based Molecular Computer.

Elstner M, Schiller A.

J Chem Inf Model. 2015 Aug 24;55(8):1547-51. doi: 10.1021/acs.jcim.5b00324. Epub 2015 Aug 7.

PMID:
26203667
48.

Dynamic regulation of CD24 expression and release of CD24-containing microvesicles in immature B cells in response to CD24 engagement.

Ayre DC, Elstner M, Smith NC, Moores ES, Hogan AM, Christian SL.

Immunology. 2015 Oct;146(2):217-33. doi: 10.1111/imm.12493. Epub 2015 Jul 15.

49.

Erratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)].

Kubas A, Hoffmann F, Heck A, Oberhofer H, Elstner M, Blumberger J.

J Chem Phys. 2015 Mar 28;142(12):129905. doi: 10.1063/1.4916382. No abstract available.

PMID:
25833617
50.

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.

Kubas A, Gajdos F, Heck A, Oberhofer H, Elstner M, Blumberger J.

Phys Chem Chem Phys. 2015 Jun 14;17(22):14342-54. doi: 10.1039/c4cp04749d.

PMID:
25573447

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