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Kurzprofil Dr. Ghulam Mustafa

Arbeitsgruppe Molecular Modeling

Lise-Meitner-Str. 34
85354 Freising

Tel.: +49 8161 71-6517


Peptides derived from food proteins highly affect food taste and quality. Peptides can have sweet, bitter, and umami taste qualities, and not only serve as nutrients, but can also modulate physiological functions. Understanding the structural characteristics and the molecular interactions of peptides with taste and nutrition receptors will open opportunities for rational design of new food ingredients.

In my research at the LSB, I combine the experimental knowledge with computational modelling of 3D structures of taste receptors, computational docking and predictions of protein-peptide binding, and molecular dynamics simulations to identify at atomic level the interaction, selectivity and specificity of taste receptors to food derived peptides.

  • Developing of computational approach to predict the food-derived taste peptides
  • Establishing peptide-docking protocols for taste and nutrition receptors
  • Explicit Solvent/membrane Molecular Dynamics simulations of Taste receptors in complex with peptides/small-molecules
Aug.2021 – current Leibniz Institute of Food Systems Biology at the TU Munich, Freising, Senior Research Scientist
Jun.2018 – Jul.2021 B Cell Immunology group headed by Prof. Hedda Wardemann, German Cancer Research Center (DKFZ), Heidelberg, Germany, Post-doctoral research fellow (Computation/Experiments)
Jan.2018 – May.2018 Heidelberg Institute for Theoretical Studies (HITS gGmbH), Molecular and Cellular Modeling (MCM), Post-doctoral research fellow
Jan.2018 – May.2018 Heidelberg Institute for Theoretical Studies (HITS gGmbH), Molecular and Cellular Modeling (MCM), Ph.D. Computational Chemistry, Heidelberg University, Germany.
2013 HITS award for “Outstanding Scientific Work”, HITS gGmbH, Heidelberg
2013 Best poster prize at the CCP5 Methods in Molecular Simulation Summer School 2013, University of Manchester, U.K.
2003 Good manufacturing services (GMS) excellence recognition award, GlaxoSmithKline Pak Limited, July 2003

(See ORCID for complete list)

Mustafa, G.; Nandekar, P.P.; Mukherjee, G.; Bruce, N.J.; Wade, R.C. The Effect of Force Field Parameters on Cytochrome P450-Membrane Interactions: Structure and Dynamics. Sci Rep 2020. 3.

Murugan, R.; Scally, S.W.; Costa, G.; Mustafa, G.; Thai, E.; Decker, T.; Bosch, A.; Prieto, K.; Levashina, E.A.; Julien, J.P.; et al. Evolution of protective human antibodies against Plasmodium falciparum circumsporozoite protein repeat motifs. Nat Med 2020,26, 1135– 1145. 4.

Mustafa, G.; Nandekar, P.P.; Camp, T.J.; Bruce, N.J.; Gregory, M.C.; Sligar, S.G.; Wade, R.C. Influence of Transmembrane Helix Mutations on Cytochrome P450-Membrane Interactions and Function. Biophys J 2019, 116, 419–432. 5.

Mustafa, G.; Nandekar, P.P.; Bruce, N.J.; Wade, R.C. Differing Membrane Interactions of Two Highly Similar Drug-Metabolizing Cytochrome P450 Isoforms: CYP 2C9 and CYP 2C19. Int J Mol Sci 2019, 20, 4328.

Khan, K.M.; Mesaik, M.A.; Abdalla, O.M.; Rahim, F.; Soomro, S.; Halim, S.A.; Mustafa, G.; Ambreen, N.; Khalid, A.S.; Taha, M.; et al. The immunomodulation potential of the synthetic derivatives of benzothiazoles: Implications in immune system disorders through in vitro and in silico studies. Bioorg Chem 2016, 64, 21–28.

Mustafa, G.; Nandekar, P.P.; Yu, X.; Wade, R.C. On the application of the MARTINI coarse-grained model to immersion of a protein in a phospholipid bilayer. J Chem Phys 2015, 143, 243139.

Mustafa, G.; Yu, X.; Wade, R.C. Structure and Dynamics of Human Drug-Metabolizing Cytochrome P450 Enzymes. In Drug Metabolism Prediction; 2014; pp. 75–102 ISBN 9783527673261.