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
Inter-domain dynamics drive cholesterol transport by NPC1 and NPC1L1 proteins. DOI:10.7554/eLife.57089 (2020). P. Saha, J.L. Shumate, J.G. Caldwell, N.Elghobashi-Meinhardt, A. Lu, L. Zhang, N.E. Olsson, J.E. Elias, S.R. Pfeffer.
Cholesterol transport in wild-type NPC1 and P691S: molecular dynamics simulations reveal changes in dynamical behavior. DOI:10.3390/ijms21082962 (2020). N. Elghobashi-Meinhardt.
Probing the Structure of [NiFeSe] Hydrogenase with QM/MM Computations DOI:10.3390/app10030781 (2020). S. Moubarak, N. Elghobashi-Meinhardt, D. Tombolelli, and M.A. Mroginski.
QM/MM computations reveal details of the acteyl-CoA synthase catalytic center. DOI:10.1016/j.bbagen.2020.129579 (2020). N. Elghobashi-Meinhardt, D. Tombolelli, and M.A. Mroginski.
Computational tools unravel structural features of the lysosomal NPC1 protein
DOI: 10.1021/acs.jcim.9b00186 (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.
Elghobashi-Meinhardt
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 - Gonzalez - 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 - Gonzalez
Breaking the strong and weak bonds of OHF- using few-cycle IR+UV laser pulses. Chem. Chem. Phys. (Communications), 6, 4071-4073, 2004 Elghobashi, Gonzalez
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, Gonzalez, 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, Gonzalez, 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
