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The members of our interdisciplinary research group are from different departments (biology, biochemistry, chemistry, informatics, mathematics and physics) and different countries (Algeria, Armenia, Belorussia, China, Germany, Italy, Japan, Mexico, U.S.A., India). Communication is in English and German. The group hosts the young researcher group of Dr. Thomas Renger financed by Emmy-Noether program from the DFG.

We run our own Linux cluster which is continuously upgraded. Currently, we have *tens of* dual and single CPU PC's (x86 and AMD64/Opteron) with up to 3.0 GHz connected simultaneously with Gbit switches. Besides our own computer programs we use on the Linux cluster quantum chemical programs such as ADF, GAUSSIAN, JAGUAR, and GAMESS as well as the molecular dynamics program CHARMM.

Code development is done for electrostatic energy computations (see Karlsberg+) of proteins with variably charged groups (titratable and redox-active), different approaches for protein structure prediction as well as calculation of free energy of protein association. In cooperation with the CHARMM developer Dr. Milan Hodoscek from Slovenia we included several extensions in the MD simulation program CHARMM.

Program developments are done for electrostatic energy computations (see Karlsberg and further extensions under development) of proteins with variably charged groups (titratable and redox-active), and different approaches for protein structure prediction. In cooperation with the CHARMM developer Dr. Milan Hodoscek from Slovenia we included several extensions in the MD simulation program CHARMM.

Current applications focus on photosynthetic systems, enzymes and drugs.

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Fabeckstr. 36a, D-14195, Germany, Berlin-Dahlem
+49 30 838 54387
+49 30 838 56921 (Fax)


Protein Electrostatics 2016

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Selected publications

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Aysam Guerler, Connie Wang and E. W. Knapp


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Alok Juneja, Henning Riedesel, Milan Hodoscek and E. W. Knapp


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Gegham Galstyan and E. W. Knapp


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Ilkay Sakalli and E. W. Knapp


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