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A QM-MM interface between CHARMM and TURBOMOLE: implementation and application to systems in bulk phase and biologically active systems.
J Comput Chem. 2003 Jul 30;24(10):1240-9. doi: 10.1002/jcc.10283.
J Comput Chem. 2003.
PMID: 12820132
Influence of backbone conformations of human carbonic anhydrase II on carbon dioxide hydration: hydration pathways and binding of bicarbonate.
Loferer MJ, Tautermann CS, Loeffler HH, Liedl KR.
Loferer MJ, et al.
J Am Chem Soc. 2003 Jul 23;125(29):8921-7. doi: 10.1021/ja035072f.
J Am Chem Soc. 2003.
PMID: 12862489
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C5-methylation of cytosine in B-DNA thermodynamically and kinetically stabilizes BI.
Rauch C, Trieb M, Wellenzohn B, Loferer M, Voegele A, Wibowo FR, Liedl KR.
Rauch C, et al.
J Am Chem Soc. 2003 Dec 10;125(49):14990-1. doi: 10.1021/ja037218g.
J Am Chem Soc. 2003.
PMID: 14653725
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Energetic and stereochemical effects of the protein environment on substrate: a theoretical study of methylmalonyl-CoA mutase.
Loferer MJ, Webb BM, Grant GH, Liedl KR.
Loferer MJ, et al.
J Am Chem Soc. 2003 Jan 29;125(4):1072-8. doi: 10.1021/ja028906n.
J Am Chem Soc. 2003.
PMID: 12537507
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Hydration of hydroxypyrrole influences binding of ImHpPyPy-beta-Dp polyamide to DNA.
Wellenzohn B, Loferer MJ, Trieb M, Rauch C, Winger RH, Mayer E, Liedl KR.
Wellenzohn B, et al. Among authors: loferer mj.
J Am Chem Soc. 2003 Jan 29;125(4):1088-95. doi: 10.1021/ja0277778.
J Am Chem Soc. 2003.
PMID: 12537509
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Double hydrogen tunneling revisited: the breakdown of experimental tunneling criteria.
Tautermann CS, Loferer MJ, Voegele AF, Liedl KR.
Tautermann CS, et al. Among authors: loferer mj.
J Chem Phys. 2004 Jun 22;120(24):11650-7. doi: 10.1063/1.1753262.
J Chem Phys. 2004.
PMID: 15268199
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Analyzing the performance of conformational search programs on compound databases.
Loferer MJ, Kolossváry I, Aszódi A.
Loferer MJ, et al.
J Mol Graph Model. 2007 Jan;25(5):700-10. doi: 10.1016/j.jmgm.2006.05.008. Epub 2006 May 26.
J Mol Graph Model. 2007.
PMID: 16815716
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