AG Knapp

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Macromolecular Modelling Group

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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
theory of proton transfer in proteins

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Fabeckstr. 36a, D-14195, Germany, Berlin-Dahlem

+49 30 838 54387

+49 30 838 56921 (Fax)

Protein Electrostatics 2016

www.electrostatics-berlin.de

Selected publications

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J. Chem. Inf. Model. 2009, 49 (9), 2147-2151

Aysam Guerler, Connie Wang and E. W. Knapp

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J. Chem. Theory Comput. 2009, 5 (3), 659-673

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

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J. Comput. Chem. 2015, 36 (2)

Gegham Galstyan and E. W. Knapp

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J. Comput. Chem. 2015, 36(29)

Ilkay Sakalli and E. W. Knapp

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