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The retinal conformation and its environment in rhodopsin in light of a new 2.2 A crystal structure.
Okada T, Sugihara M, Bondar AN, Elstner M, Entel P, Buss V. Okada T, et al. Among authors: elstner m. J Mol Biol. 2004 Sep 10;342(2):571-83. doi: 10.1016/j.jmb.2004.07.044. J Mol Biol. 2004. PMID: 15327956
Computational photochemistry of retinal proteins.
Wanko M, Hoffmann M, Frauenheim T, Elstner M. Wanko M, et al. Among authors: elstner m. J Comput Aided Mol Des. 2006 Jul-Aug;20(7-8):511-8. doi: 10.1007/s10822-006-9069-8. Epub 2006 Oct 17. J Comput Aided Mol Des. 2006. PMID: 17043908 Review.
11-cis-retinal protonated Schiff base: influence of the protein environment on the geometry of the rhodopsin chromophore.
Sugihara M, Buss V, Entel P, Elstner M, Frauenheim T. Sugihara M, et al. Among authors: elstner m. Biochemistry. 2002 Dec 24;41(51):15259-66. doi: 10.1021/bi020533f. Biochemistry. 2002. PMID: 12484764
Towards an understanding of channelrhodopsin function: simulations lead to novel insights of the channel mechanism.
Watanabe HC, Welke K, Sindhikara DJ, Hegemann P, Elstner M. Watanabe HC, et al. Among authors: elstner m. J Mol Biol. 2013 May 27;425(10):1795-814. doi: 10.1016/j.jmb.2013.01.033. Epub 2013 Jan 30. J Mol Biol. 2013. PMID: 23376098
QM and QM/MM simulations of proteins.
Steinbrecher T, Elstner M. Steinbrecher T, et al. Among authors: elstner m. Methods Mol Biol. 2013;924:91-124. doi: 10.1007/978-1-62703-017-5_5. Methods Mol Biol. 2013. PMID: 23034747 Review.
Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation.
Wolter T, Welke K, Phatak P, Bondar AN, Elstner M. Wolter T, et al. Among authors: elstner m. Phys Chem Chem Phys. 2013 Aug 14;15(30):12582-90. doi: 10.1039/c3cp44280b. Phys Chem Chem Phys. 2013. PMID: 23779103
Calculating absorption shifts for retinal proteins: computational challenges.
Wanko M, Hoffmann M, Strodel P, Koslowski A, Thiel W, Neese F, Frauenheim T, Elstner M. Wanko M, et al. Among authors: elstner m. J Phys Chem B. 2005 Mar 3;109(8):3606-15. doi: 10.1021/jp0463060. J Phys Chem B. 2005. PMID: 16851399
Building a model of the blue cone pigment based on the wild type rhodopsin structure with QM/MM methods.
Frähmcke JS, Wanko M, Elstner M. Frähmcke JS, et al. Among authors: elstner m. J Phys Chem B. 2012 Mar 15;116(10):3313-21. doi: 10.1021/jp2086472. Epub 2012 Mar 6. J Phys Chem B. 2012. PMID: 22332756
Suppression of the back proton-transfer from Asp85 to the retinal Schiff base in bacteriorhodopsin: a theoretical analysis of structural elements.
Bondar AN, Suhai S, Fischer S, Smith JC, Elstner M. Bondar AN, et al. Among authors: elstner m. J Struct Biol. 2007 Mar;157(3):454-69. doi: 10.1016/j.jsb.2006.10.007. Epub 2006 Oct 20. J Struct Biol. 2007. PMID: 17189704
Mechanism by which untwisting of retinal leads to productive bacteriorhodopsin photocycle states.
Wolter T, Elstner M, Fischer S, Smith JC, Bondar AN. Wolter T, et al. Among authors: elstner m. J Phys Chem B. 2015 Feb 12;119(6):2229-40. doi: 10.1021/jp505818r. Epub 2014 Sep 7. J Phys Chem B. 2015. PMID: 25196390
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