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Daria Kokh
CONTACTS:

Phone: +49 (0) 6221 533 202
Fax: +49 (0) 6221 533 298
email: daria.kokh@h-its.org

SHORT CV :

2008- present: Research fellow, MCM group, HITS

2002-2009: Research fellow, Theoretical Chemistry, Wuppertal University, Germany

2000-2002: Alexander von Humboldt fellow, Theoretical Chemistry group of Prof. R.J. Buenker, Wuppertal University, Germany

1995-2000: Research fellow, Molecular Photonics group, Physics Dept., St.Petersburg State University, Russia

1995 Ph.D. in Physics and Mathematics, St. Petersburg State University, Russia



RESEARCH INTERESTS:

  • Protein flexibility in drug design -  methods for simulation and analysis of protein flexibility; prediction of transient binding pockets
  • Protein-solid state interface - simulation of protein adsorption on different solid surfaces; development of continuum solvent force field; BD simulations of multiple protein adsorption; kinetics
  • Computational and theoretical chemistry - ab initio  computation of electronic structure of small molecules and their photochemistry in the gas phase and on metal surfaces 

PROJECTS:

PROSURF project: "Developing a computational toolbox for protein-surface docking"

  

BioRN project: "Transiente Bindungstaschen"
TRAnsien Pocket on Proteins

SELECTED PUBLICATIONS

  1. D. B. Kokh, R.C. Wade, W.Wenzel, „ Receptor flexibility in small-molecular docking simulations“, WIR-CMS, Comput. Mol. Sci.(2011), 1, 298-314

  2. O. Cohavi, D. Reichmann, R. Abramovich, A. Tesler, G. Bellapadrona, D. Kokh, R. Wade, A. Vaskevich, I. Rubinstein, G. Schreiber, “A quantative, real-time assessment of binding of peptides to gold surfaces”, Chemistry. Europ. J., (2011), 17, 1327-1336

  3. D. B. Kokh, S. Corni, P. J. Winn, M. Hoffling, K. Gotchak, and R. C. Wade, “ProMetCS: an atomistic force field for modeling protein-metal surface interactions in a continuum aqueous solvent”, J Chem.Theor.Comp. (2010) 2010, 6, 1753-1768.

  4. D. B. Kokh, P.H Liebermann, and R. J. Buenker, “Photo-dissociation of CH3Cl, C2H5Cl and C6H5Cl on the Ag(111) surface: Ab initio embedded cluster and configuration interaction study” J. Chem. Phys. (2010) 132, 074707,