Bernd Engels, Ph.D.

Affiliations: 
Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Nordrhein-Westfalen, Germany 
 1999- Institut für Physicalische und Theoretische Chemie Fakultat für Chemie und Pharmazie, Julius-Maximilans-Universität Würzburg 
Area:
Theoretical Chemistry focused in Medicinal/Biological Chemistry, Materials Science and Method Development
Website:
http://www.phys-chemie.uni-wuerzburg.de/en/labs/engels-tc/home/
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"Bernd Engels"
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Publications

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Klein P, Barthels F, Johe P, et al. (2020) Naphthoquinones as Covalent Reversible Inhibitors of Cysteine Proteases-Studies on Inhibition Mechanism and Kinetics. Molecules (Basel, Switzerland). 25
Dietschreit J, Wagner A, Le TA, et al. (2020) Predicting 19 F NMR chemical shifts: A combined computational and experimental study of a trypasonomal oxidoreductase-inhibitor complex. Angewandte Chemie (International Ed. in English)
Klein P, Johe P, Wagner A, et al. (2020) New Cysteine Protease Inhibitors: Electrophilic (Het)arenes and Unexpected Prodrug Identification for the Protease Rhodesain. Molecules (Basel, Switzerland). 25
Wagner A, Le TA, Brennich M, et al. (2019) Inhibitor-induced dimerization of an essential oxidoreductase from African Trypanosomes. Angewandte Chemie (International Ed. in English)
Liu W, Canola S, Köhn A, et al. (2018) A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates. Journal of Computational Chemistry. 39: 1979-1989
Banerjee J, Behnle S, Galbraith MCE, et al. (2018) Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110). Journal of Computational Chemistry
Latorre A, Schirmeister T, Kesselring J, et al. (2016) Dipeptidyl Nitroalkenes as Potent Reversible Inhibitors of Cysteine Proteases Rhodesain and Cruzain. Acs Medicinal Chemistry Letters. 7: 1073-1076
Stehr V, Fink RF, Deibel C, et al. (2016) Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap. Journal of Computational Chemistry
Schirmeister T, Kesselring J, Jung S, et al. (2016) Quantum chemical-based Protocol for the rational Design of covalent Inhibitors. Journal of the American Chemical Society
Bellinger D, Settels V, Liu W, et al. (2016) Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials. Journal of Computational Chemistry. 37: 1601-10
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