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  • simulation of long-time-dynamics of proteins by a Monte Carlo method
  • free energy computations of protein substrate binding
  • structure and dynamics of protein-water systems
  • normal mode analysis of protein vibrations and fluctuations
  • simulation of the dynamics of biological macromolecules in torsion angle space
  • structure and function of photosynthetic reaction centers
  • calculation of protonation and redox potentials of molecular groups in proteins
  • simulation of electron transfer in and between proteins
  • pharmacophore matching and indirect drug design
  • docking of substrates and drug design
  • simulation of protein-protein-association
  • quantum chemical computations of pKa values and redox potentials
  • prediction of protein structures with neural networks
  • prediction of protein structures with an optimized energy function

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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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