Home » Knapp Lab
Elghobashi-Meinhardt , Nadia
Technical University Berlin
Degree   PhD
Organisation   Technical University Berlin
Status   Junior Group leader
My research is in the field of theoretical biophysics / computational chemistry. We are interested in understanding structure/function relationships in biological systems. For these investigations, we use and develop computational tools (quantum chemistry, molecular modeling and simulation, free energy calculations, protein/ligand binding and docking, homology modeling).

Funding by the VolkswagenStiftung ("New Conceptual Approaches to Modeling and Simulation of Complex Systems") is gratefully acknowledged.

curriculum vitae

Address at Technical University Berlin:
Biomolecular Modeling
Institute of Chemistry
Technical University Berlin
Strasse 17. Juni 135
10623 Berlin

Selected Publications

Computational tools unravel structural features of the lysosomal NPC1 protein
Submitted. (2019).
N. Elghobashi-Meinhardt.

Insight into inhibitor binding in the 20S eukaryotic proteasome.
Int J Mol Sci. 19(12) (2018).
M. Hodoscek and N. Elghobashi-Meinhardt.

Exploring peptide-solvent interactions: a computational study.
Special issue - Combined Quantum Mechanical and Molecular Mechanical Methods and Simulations. 23(9), 2355 (2018).
N. Elghobashi-Meinhardt.

Simulations of NPC1(NTD): NPC2 protein complex reveal cholesterol transfer pathways.
Special issue - Molecular features of lysosomal storage disorders. 19(9), 2623 (2018).
M. Hodoscek and N. Elghobashi-Meinhardt.

Catalysis of ground state cis-->trans isomerization of bacteriorhodopsins retinal chromophore by a hydrogen-bond network.
J. Membrane Biology, 2018, Accepted.
N. Elghobashi-Meinhardt, P. Phatak, A.-N. Bondar, M. Elstner, J. C. Smith..

ProPairs: A Data Set for Protein-Protein Docking.
J Chem Inf Model, 2015, 55 (7), pp 1495-1507.
Krull F, Korff G, Elghobashi-Meinhardt N, Knapp EW.

Niemann-Pick Type C Disease: A QM/MM Study of Conformational Changes in Cholesterol in the NPC1(NTD) and NPC2 Binding Pockets
Biochemistry, 2014, 53 (41), pp 6603-6614.

Response of Water to Electric Fields at Temperatures below the Glass Transition: A Molecular Dynamics Analysis.
J. Chem. Phys. 135, 134507(1)- 134507(10), 2011
X. Hu - Elghobashi-Meinhardt - Gembris - Smith

Few-cycle laser pulses to obtain s(1patial separation of OHF- dissociation products
Virtual Journal of Ultrafast Science, Vol. 8(2)
Elghobashi-Meinhardt - Gonzlez - Barth - Seideman

A theoretical anharmonic study of the infrared absorption spectra of FHF- , FDF- , OHF- , and ODF- anions.
J. Chem. Phys. 124, 174308(1)-174308(12), 2006
Elghobashi - Gonzlez

Breaking the strong and weak bonds of OHF- using few-cycle IR+UV laser pulses.
Chem. Chem. Phys. (Communications), 6, 4071-4073, 2004
Elghobashi, Gonzlez

Quantum model simulations of symmetry breaking and control of bond selective dissociation of FHF- using IR + UV laser pulses.
J. Chem. Phys. 120, 8002-8014, 2004
Elghobashi, Gonzlez, Manz

Quantum model simulations for isotope effects of IR + UV laser pulses on symmetry and selective hydrogen bond breaking.
Z. Phys. Chem. 217, 1577-1596, 2003
Elghobashi, Gonzlez, Manz

Separating the photofragments of randomly oriented symmetric reactants by IR+UV laser pulses: quantum simulations for FHF- -> F + FH + e.
Israel J. Chem., 43, 293-303, 2003
Elghobashi - Manz

IR + UV laser pulse control of momenta directed to specific products: Quantum simulations for HOD -> H+OD versus HO+D.
Phys. Chem. Chem. Phys. 5, 4806-4813, 2003
Elghobashi - Krause - Manz - Oppel

Oxidation of gold by oxygen-ion sputtering.
Surf. Sci. 523, 89-102, 2003
Gottfried - Elghobashi - Schroeder - Christmann


Not available.



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

Journal Cover
Aysam Guerler, Connie Wang and E. W. Knapp

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

Journal Cover
Gegham Galstyan and E. W. Knapp

Journal Cover
Ilkay Sakalli and E. W. Knapp

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