Bernd Engels, Ph.D.

Affiliations: 
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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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
Uhlenbrock N, Smith S, Weisner J, et al. (2019) Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chemical Science. 10: 3573-3585
Ertl J, Ortiz-Soto ME, Le TA, et al. (2019) Tuning the product spectrum of a glycoside hydrolase enzyme by a combination of site-directed mutagenesis and tyrosine-specific chemical modification. Chemistry (Weinheim An Der Bergstrasse, Germany)
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
Ortiz-Soto ME, Ertl J, Mut J, et al. (2018) Product-oriented chemical surface modification of a levansucrase (SacB) an ene-type reaction. Chemical Science. 9: 5312-5321
Kaiser D, Winne JM, Ortiz-Soto ME, et al. (2018) Mechanistical insights into the bioconjugation reaction of Triazolinediones with tyrosine. The Journal of Organic Chemistry
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
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