Publications by authors named "Gregor Fels"

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QM/MM simulation (B3LYP) of the RNase A cleavage-transesterification reaction supports a triester A(N) + D(N) associative mechanism with an O2' H internal proton transfer.
Brigitta Elsässer, Gregor Fels, John H Weare

J Am Chem Soc· January 2014

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Theoretical investigation of the enzymatic phosphoryl transfer of β-phosphoglucomutase: revisiting both steps of the catalytic cycle.
Brigitta Elsässer, Silvia Dohmeier-Fischer, Gregor Fels

J Mol Model· July 2012

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Structural Stability of V-Amylose Helices in Water-DMSO Mixtures Analyzed by Molecular Dynamics.
Markus Tusch, Jens Krüger, Gregor Fels

J Chem Theory Comput· September 2011

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Nucleotide docking: prediction of reactant state complexes for ribonuclease enzymes.
Brigitta Elsässer, Gregor Fels

J Mol Model· August 2011

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Localization by site-directed mutagenesis of a galantamine binding site on α7 nicotinic acetylcholine receptor extracellular domain.
Jürgen Ludwig, Anja Höffle-Maas, Marek Samochocki, Edgar Luttmann, Edson X Albuquerque, Gregor Fels

J Recept Signal Transduct Res· December 2010

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Atomistic details of the associative phosphodiester cleavage in human ribonuclease H.
Brigitta Elsässer, Gregor Fels

Phys Chem Chem Phys· September 2010

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Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives.
Cecilia Bartolucci, Lars A Haller, Ulrich Jordis, Gregor Fels, Doriano Lamba

J Med Chem· January 2010

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Structural model for the binding sites of allosterically potentiating ligands on nicotinic acetylcholine receptors.
Edgar Luttmann, Jürgen Ludwig, Anja Höffle-Maas, Marek Samochocki, Alfred Maelicke, Gregor Fels

ChemMedChem· November 2009

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Combined biological-chemical procedure for the mineralization of TNT.
Mario Kröger, Gregor Fels

Biodegradation· August 2007

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Time resolved structure analysis of growing beta-amyloid fibers.
Thomas Witte, Lars A Haller, Edgar Luttmann, Jens Krüger, Gregor Fels

J Struct Biol· July 2007

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TNT transformation products are affected by the growth conditions of Raoultella terrigena.
Harald Claus, Nina Perret, Tobias Bausinger, Gregor Fels, Johannes Preuss

Biotechnol Lett· March 2007

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A QXP-based multistep docking procedure for accurate prediction of protein-ligand complexes.
Laleh Alisaraie, Lars A Haller, Gregor Fels

J Chem Inf Model· June 2006

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Molecular docking study on the "back door" hypothesis for product clearance in acetylcholinesterase.
Laleh Alisaraie, Gregor Fels

J Mol Model· February 2006

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Biological reduction of TNT as part of a combined biological-chemical procedure for mineralization.
Mario Kröger, Martina E Schumacher, Heike Risse, Gregor Fels

Biodegradation· August 2004

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Galanthamine as bis-functional ligand for the acetylcholinesterase.
Edgar Luttmann, Elmar Linnemann, Gregor Fels

J Mol Model· June 2002

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