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Breaking Benzene Aromaticity-Computational Insights into the Mechanism of the Tungsten-Containing Benzoyl-CoA Reductase.
Culka M, Huwiler SG, Boll M, Ullmann GM. Culka M, et al. Among authors: ullmann gm. J Am Chem Soc. 2017 Oct 18;139(41):14488-14500. doi: 10.1021/jacs.7b07012. Epub 2017 Oct 3. J Am Chem Soc. 2017. PMID: 28918628
Influence of the membrane potential on the protonation of bacteriorhodopsin: insights from electrostatic calculations into the regulation of proton pumping.
Bombarda E, Becker T, Ullmann GM. Bombarda E, et al. Among authors: ullmann gm. J Am Chem Soc. 2006 Sep 20;128(37):12129-39. doi: 10.1021/ja0619657. J Am Chem Soc. 2006. PMID: 16967962
Mechanistic insights into ferredoxin-NADP(H) reductase catalysis involving the conserved glutamate in the active site.
Dumit VI, Essigke T, Cortez N, Ullmann GM. Dumit VI, et al. Among authors: ullmann gm. J Mol Biol. 2010 Apr 2;397(3):814-25. doi: 10.1016/j.jmb.2010.01.063. Epub 2010 Feb 2. J Mol Biol. 2010. PMID: 20132825
Structural basis for a Kolbe-type decarboxylation catalyzed by a glycyl radical enzyme.
Martins BM, Blaser M, Feliks M, Ullmann GM, Buckel W, Selmer T. Martins BM, et al. Among authors: ullmann gm. J Am Chem Soc. 2011 Sep 21;133(37):14666-74. doi: 10.1021/ja203344x. Epub 2011 Aug 26. J Am Chem Soc. 2011. PMID: 21823587
Glycerol dehydratation by the B12-independent enzyme may not involve the migration of a hydroxyl group: a computational study.
Feliks M, Ullmann GM. Feliks M, et al. Among authors: ullmann gm. J Phys Chem B. 2012 Jun 21;116(24):7076-87. doi: 10.1021/jp301165b. Epub 2012 Jun 8. J Phys Chem B. 2012. PMID: 22626266
Catalytic mechanism of the glycyl radical enzyme 4-hydroxyphenylacetate decarboxylase from continuum electrostatic and QC/MM calculations.
Feliks M, Martins BM, Ullmann GM. Feliks M, et al. Among authors: ullmann gm. J Am Chem Soc. 2013 Oct 2;135(39):14574-85. doi: 10.1021/ja402379q. Epub 2013 Sep 24. J Am Chem Soc. 2013. PMID: 24028464
Structure and Function of the Unusual Tungsten Enzymes Acetylene Hydratase and Class II Benzoyl-Coenzyme A Reductase.
Boll M, Einsle O, Ermler U, Kroneck PM, Ullmann GM. Boll M, et al. Among authors: ullmann gm. J Mol Microbiol Biotechnol. 2016;26(1-3):119-37. doi: 10.1159/000440805. Epub 2016 Mar 10. J Mol Microbiol Biotechnol. 2016. PMID: 26959374 Review.
Low potential enzymatic hydride transfer via highly cooperative and inversely functionalized flavin cofactors.
Willistein M, Bechtel DF, Müller CS, Demmer U, Heimann L, Kayastha K, Schünemann V, Pierik AJ, Ullmann GM, Ermler U, Boll M. Willistein M, et al. Among authors: ullmann gm. Nat Commun. 2019 May 6;10(1):2074. doi: 10.1038/s41467-019-10078-3. Nat Commun. 2019. PMID: 31061390 Free PMC article.
Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2.
Schelter I, Foerster JM, Gardiner AT, Roszak AW, Cogdell RJ, Ullmann GM, de Queiroz TB, Kümmel S. Schelter I, et al. Among authors: ullmann gm. J Chem Phys. 2019 Oct 7;151(13):134114. doi: 10.1063/1.5116779. J Chem Phys. 2019. PMID: 31594320
Redox-linked protonation state changes in cytochrome bc1 identified by Poisson-Boltzmann electrostatics calculations.
Klingen AR, Palsdottir H, Hunte C, Ullmann GM. Klingen AR, et al. Among authors: ullmann gm. Biochim Biophys Acta. 2007 Mar;1767(3):204-21. doi: 10.1016/j.bbabio.2007.01.016. Epub 2007 Jan 31. Biochim Biophys Acta. 2007. PMID: 17349966
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