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Department Chemie

Publikationen ab 2000


Elsässer, B., Fels, G., and Weare, J.H.
QM/MM Simulation (B3LYP) of the RNase A Cleavage - Transesterification Reaction Supports a Triester AN+DN Associative Mechanism with an O2′ H Internal Proton Transfer.
J. Am. Chem. Soc., 2014, 136, 927-936.


Elsässer, B., Schönen, I., and Fels, G.
Comparative Theoretical Study of the Ring-Opening Polymerization of Caprolactam vs. Caprolactone Using QM/MM Methods.
ACS Catal., 2013, 3, 1397–1405.


Elsässer, B., Dohmeier-Fischer, and Fels, G.
Theoretical investigation of the enzymatic phosphoryl transfer of
β-phosphoglucomutase: revisiting both steps of the catalytic cycle.
J. Mol. Mod., 2012, 18, 3169-3179.

Kundisch, D., Herrmann, P., Whittaker, M., Fels, G., Reinhardt, W., Sievers, M., Magenheim, J., Beutner, M., and Zoyke, A.
Designing a web-based application to support Peer Instruction for very large Groups.

Reserach in Progress, 2012, ICIS, Orlando, USA.

Gesing, S., Grunzke, R., Krüger, J., Birkenheuer, G., Wewior, M., Schäfer, P., Schuller, B., Schuster, J., Herres-Pawlis, S., Breuers, S., Balaskó, Á, Kozlovszky, M., Szikszay Fabri, A., Packschies, L., Kacsuk, P., Blunk, D., Steinke, T., Brinkmann, A., Fels, G., Müller-Pfefferkorn, R., Jäckel, R., und Kohlbacher, O
A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics.

Journal of Grid Computing, 2012, 10, 769-790.


Tusch, M., Krüger, J. and Fels, G.Structural Stability of V-Amylose Helices in Water-DMSO Mixtures Analysed by Molecular Dynamics.J. Chem. Theory Comput., 2011, 7, 2919-2928.

Baum, I., Elsässer, B., Schwab, L.W., Loos, K. and Fels, G.
Atomistic Model for the Polyamide Formation from beta-Lactam by Candida antarctica Lipase B.
ACS Catal., 2011, 1, 323-336.

Elsässer, B. and Fels, G.
Nucleotide Docking: Prediction of Reactant State Complexes for Ribonuclease Enzymes.
J. Mol. Mod., 2011
17, 1953-1962.

Fels, G., Baum, I.
Molecular Modeling Approach to Enzymatic Polymerization.
in "Biocatalysis in Polymer Chemistry", Loos, K. (ed.),

Wiley-VCH (978-3-527-32618-1), 2011, pp.349-368,.

Birkenheuer, G., Blunk, D., Breuers, S., Brinkmann,A., Fels, G., Gesing, S., Grunzke, R., Herres-Pawlis, S., Kohlbacher, O., Krüger, O., Lang, U., Packschies, L., Müller-Pfefferkorn, R., Schäfer, P., Schuster, J., Steinke, T., Warzecha, K. D., and Wewior, M.
MoSGrid: Progress of Workflow driven Chemical Simulations.
GWW2011, Proc. of Grid Workflow Workshop 2011, Cologne, Germany, March, Vol. 826, CEUR Workshop Proceedings.

Gesing, S., Grunzke, R., Balaskó, Á., Birkenheuer, G., Blunk, D., Breuers, S., Brinkmann, A., Fels, G., Herres-Pawlis, S., Kacsuk, P., Kozlovszky, M., Krüger, J., Packschies, L., Schäfer, P., Schuller, B., Schuster, J., Steinke, T., Szikszay Fabri, A., Wewior, M.,, Müller-Pfefferkorn, R., and Kohlbacher, O.
Granular Security for a Science Gateway in Structural Bioinformatics.
2011, IWSG-Life, (International Workshop on Science Gateways for Life Sciences), London, UK, June 8-10, 2011, online.


Krüger, J., and Fels, G
Ion Permeation Simulations by Gromacs – An Example of High Performance Molecular Dynamics.
Concurr Comp-Pract E, 2010, 23, 279-291, online.

Ludwig, J., Höffle-Maas, A., Samochocki, M., Luttmann, E., Albuquerque, E.X., Fels, G., and Maelicke, A.
Localisation by site-directed mutagenesis of a galantamine binding site on alpha 7 nicotinic acetylcholine receptor extracellular domain.
J. Recept. Signal Transduction, 2010, 30, 469-483.

Schwab, L. W., Baum, I., Fels, G., and Loos, K.
Mechanistic Insight in the Enzymatic Ring-Opening Polymerization of beta-Propiolactam.
in "Green Polymer Chemistry: Biocatalysis and Biomaterials", Cheng, H. N.; Gross, R. A., Eds.;
ACS Symposium Series 1043; American Chemical Society, ISBN 978-0-8412-2581-7, 2010, 265-278.

Elsässer, B. and Fels, G.
Atomistic Details of the Associative Phosphodiester Cleavage in human Ribonuclease H.

Phys. Chem. Chem. Phys., 2010, 12, 11081-11088.

Dohmeier-Fischer, S. and Fels, G.
Primärdaten referenzieren?
Nachr. Chem., 2010, 58, 650-652.

Gesing, S., Marton, I., Birkenheuer, G., Schuller, B., Grunzke, R., Krüger, J., Breuers, S., Blunk, D., Fels, G., Packschies, L., Brinkmann, A., Kohlbacher, O., and Kozlovszky, M.
Workflow Interoperability in a Grid Portal for Molecular Simulations.
Proceedings of the International Workshop on Science Gateways (IWSG2010), Catania, Italy, September 61, ed. by R. Barbera, G. Andronico and G. La Rocca, 2010, 44-48, Consorzio COMETA, online.

Krüger, J.,Birkenheuer, G., Breuers, S., Gesing, S., Wewior, M., Brinkmann, A., Blunk, D., Kohlbacher, O., Packschies, L., and Fels, G.,
Workflows and Analysis Approaches for Molecular Dynamics Simulations.
Proceedings of the International Workshop on Science Gateways (IWSG2010), Catania, Italy, September 61, ed. by R. Barbera, G. Andronico and G. La Rocca, 2010, 61, Consorzio COMETA, online.

Niehörster, O., Brinkmann, A., Fels, G., Krüger, J., and Simon, J.
Enforcing SLAs in Scientific Clouds.
Proc. of the 12th IEEE International Conference on Cluster Computing (Cluster2010), Heraklion, 2010, online.

Birkenheuer, G., Breuers, S., Brinkmann, A., Blunk, D., Fels, G., Gesing, S., Herres-Pawlis, S., Kohlbacher, O., Krüger, J. and Packschies,L.
Grid-Workflows in Molecular Science.
Software Engineering 2010, Grid Workflow Workshop, GI-Edition - Lecture Notes in Informatics (LNI), P-160, ISSN 1617-5468, 2010, 177-184, online.

Niehörster, O., Birkenheuer, G., Brinkmann, A., Blunk, D., Elsässer, B., Herres-Pawlis, S., Krüger, J., Niehörster, J., Packschies, L., and Fels, G.
Providing Scientific Software as a Service in Consideration of Service Level Agreements.
Proceedings of the Cracow Grid Workshop (CGW), Cracow, Poland, October 12-14, 2010 pp. 55-63, online.


Bartolucci, C., Haller, L.A., Jordis, U., Fels, G., and Lamba, D.
Probing Torpedo californica Acetylcholinesterase Catalytic Gorge with Two Novel Bisfunctional Galanthamine Derivatives.
J. Med. Chem., 2009, 53, 745-751.

Luttmann, E., Ludwig, J., Höffle-Maas, A., Samochocki, M., Maelicke, A., and Fels, G.
Structural Model for the Binding Sites on Nicotinic Acetylcholine Receptors for Allosteric Potentiating Ligands.

ChemMedChem, 2009, 29, 1874-1882.

Krüger, J., and Fels, G.
Potential of Mean Force of Ion Permeation through alpha7 nAChR Ion Channel.
Proc. of 1st Workshop IWPLS'09, Edinburgh, UK, September 14-15, 2009, CEUR Workshop Proceedings, ISSN 1613-0073, online..

Fels, G.
Die Publikumsfrage in der Chemie-Vorlesung.
CHEMKON, 2009, 16, 197-201.


Fels, G.
Cyberinfrastructure für die Organische Chemie.
CHEMKON, 2008, 15, 25-29.

Fels, G.
The audience question in the chemistry lecture.

Nachr. Chem., 2008, 56, 1145-1148.

Haller, L.A., and Fels, G.
Chemistry and computer - Biomolecular coupling.
Nachr. Chem., 2008, 56, 771-772.


Kröger, M., and Fels, G.
Combined Biological-Chemical Procedure for the Mineralization of TNT.
Biodegradation, 2007, 18, 413-425.

Witte, T., Haller, L.A., Luttmann, E., Krüger, J., Fels, G., and Huber, K.
Time Resolved Structure Analysis of Growing beta-Amyloid Fibers.

J. Struct. Biol., 2007, 159, 71-81.

Fels, G.
Elektronische Medien in der Chemie – Chemieinformation gestern, heute, morgen.
Information, Wissenschaft und Praxis, 2007, 58, 51-56.


Alisaraie, L., Haller, L.A., and Fels, G
A QXP-based Multi-Step Docking Procedure for Accurate Prediction of Protein-Ligand Complexes
J. Chem. Inf. Mod., 2006, 46, 1174-1187.

Alisaraie, L., and Fels, G.
Molecular Docking Study on the "Back Door" Hypothesis for Product Clearance in Acetylcholinesterase.
J. Mol. Mod., 2006, 12, 348-354.

Luttmann, E., and Fels, G.
All-atom Molecular Dynamic Studies of the Full Length Beta-Amyloid Peptides.

Chem. Phys., 2006, 323, 138-147.

Claus, H., Perret, N., Bausinger, T., Fels, G., Preuß, J., and König, H..
TNT transformation products are affected by the growth conditions of Raoultella terrigena.
Biotech. Lett., 2006, 29, 411-419.

Claus, H., Bausinger, T., Lehmler, I., Perret, N., Fels, G., Dehner, U., Preuss, J., and König, H.
Degradation of 2,4,6-Trinitrotoluene (TNT) by Strains of Raoultella and Serratia species.
Biodegradation, 2006, 18, 27-35.

Fels, G.
eTeaching and eLearning in Chemistry.

In die Zukunft publizieren. Contribution to the "11. Kongress der IuK-Initiative der Wissenschaftlichen Fachgesellschaften in Deutschland, 9.-11.05.2005, Bonn, Germany (Stempfhuberller, M. ed.),  2006, 185-190.


Krüger, J., Manmontri, B., and Fels, G.
Iridium catalyzed H/D-exchange.
Eur. J. Org. Chem. 2005, 7, 1402-1408.


Krüger, J., Manmontri, B., and Fels, G.
H/D-Exchange in aromatic systems using transition metal catalysis.
J. Label. Compds. Radiopharm 2004, 47, 1050.

Luttmann, E., Linnemann, E., and Fels, G.
Exploring the AChE Gorge with Bis-Galanthamine-Derivatives.
Cholinergic Mechanisms: Function and Dysfunction, Proc XIth International Symposium on Cholinergic Mechanisms (Silman I, Anglister L, Fisher A, Michaelson DM&Soreq H, eds), Taylor & Francis, London, 2004, 631-634.

Kröger, M., Schumacher, M.E., Risse, H., and Fels, G.
Biological Reduction of TNT as part of a combined biological-chemical procedure for mineralization.
Bioremediation 2004, 15, 241-248.

Krüger, J., Linnemann, E., and Fels, G.
(-)-[³H]-Galanthamine - Labelling, derivatization and application as photoaffinity probe.

J. Label. Compds. Radiopharm 2004, 47, 258-260.

Fels, G.
Linking the Chemistry Network - The VS-C Database.
Chemistry Studies in the European Higher Education Area, Results of the Bologna Seminar 2004 (Salzer, R., Mitchell, T., and Müller-Solger, H. eds), Gesellschaft Deutscher Chemiker, 2004, 143-147.

Fels, G.
Online test within the project "Vernetztes Studium - Chemie".
Chemistry Studies in the European Higher Education Area, Results of the Bologna Seminar 2004 (Salzer, R., Mitchell, T., and Müller-Solger, H. eds), Gesellschaft Deutscher Chemiker, 2004, 134-137.

Biele, C. and Fels, G.
Die Rolle des Molekular Modelings bei der Entwicklung von Neuraminidase-Inhibitoren.
In Peitz, B. and Stübig, J. (Ed.) Internet- und multimedial gestützte Lehre an Hochschulen: Beispiele und Transfer.
Schriftenreihe des Bundesinstituts für Berufsbildung, Bonn, 2004, 40-44.


Stueker, O., Brunberg, I., Fels, G., Borkent, H., and van Rooij, J.
Web-based interactive animation of organic reactions.
J. Chem. Educ. 2003, 80, 583 (with supplements at JCE Online).

Borkent, H., van Rooij, J., Stueker, O., Brunberg, I., and Fels, G.
Mol4D: a web based computational interface for educational purposes.
J. Chem. Educ. 2003, 80, 582 (with supplements at JCE Online).


Luttmann, E., Linnemann, E., and Fels, G.
Galanthamine as Bis-functional Ligand for the Acetylcholinesterase.
J. Mol. Mod. 2002, 8,208-216.

Newcombe, D., Paszczynski, A., Gajewska, W., Kröger,M., Fels, G., and Crawford, R.
Production of Small Molecular Weight Catalysts and the Mechanism of Trinitrotoluene Degradation by Several Gloeophyllum Species.
Enzyme and Microbial Technol., 2002, 30, 506-517.

Kröger, M., and Fels, G.
Microbiotic Synthesis of 14C-Ringlabelled Aminodinitrotoluenes (ADNT) and Diaminonitrotoluenes (DANT).
J. Label. Compds. Radiopharm, 2002, 45, 249-255.


Linnemann, E., and Fels, G.
Synthesis of 3H-(-)-Galanthamine.
J. Label. Compds. Radiopharm 2001, 44, 661-669.

Pilger, C., Bartolucci, C., Lamba, D., Tropsha, A., and Fels,G.
Accurate Prediction of the Bound Conformation of Galanthamine in the Active Site of Torpedo Californica Acetylcholinesterase Using Molecular Docking.
J. Mol. Graph. Model., 2001, 19, 288-296

Bartolucci, C., Perola, E., Pilger, Ch., Fels, G. and Lamba, D.
Structure of Acetylcholinesterase Complexed with (-)-Galanthamine - Implication for the Design of New Anti Alzheimer Drugs.
Proteins Struct. Funct. Genet. 2001, 42,182-191.

Linnemann, E., Luttmann, E., and Fels, G.
Molecular Modeling Study of b-Amyloid-Inhibition at the Peripheral Anionic Site of Acetylcholinesterase.
in Proc. 10th German-Japanese Workshop on Chem. Information, 11-12 October 2001, ed. by Barth, A., FIZ Karlsruhe Online Center, Germany, p. 87-90, 2001


Pilger, C., Westermann, B., Flörke, U. and Fels,G.
A new stereoselective approach towards the galanthamine ring system via an intramolecular Heck reaction.
Synlett, 2000, 7, 1161-3.

Kröger, M., and Fels, G.
14C-TNT Synthesis Reinvestigated.
J. Label. Compds. Radiopharm 2000, 43, 217-227.

Linnemann, E., Pilger, Ch., Bartolucci, C., Lamba, D. and Fels, G.
Exploring the Inhibitor Binding-Site of Acetylcholinesterase.
in Proc. 9th German-Japanese Workshop on Chem. Information, 25-27 May 2000, ed. by Science and Technology Agency of Japan, NRIM, p. 87-90, 2000

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