CRC 1093 - Principal Investigator Elsa Sánchez-Garcia

Prof. Elsa Sánchez-Garcia

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Phone: +49 201 183 3839

Computational Biochemistry

University of Duisburg-Essen

Molecular simulations of protein interactions with supramolecular ligands will be performed by a combination of MD and QM/MM methods with explicit solvent and model lipid bilayers in A8. Molecular dynamics will investigate the dynamic behavior of large protein-ligand com-plexes, while QM/MM approaches will be used to calculate the interacting regions more precisely with quantum mechanical methods. A synopsis of all collaborating projects aims at identifying favor-able common recognition motifs and patterns, deriving from them empirical rules for improved ligand design.

more aboutA8: Exploring protein-recognition...

Curriculum Vitae

Professional career

Scientific education and degrees


Selected Publications

P. Costa, T. Lohmiller, I. Trosien, A. Savitsky, W. Lubitz, M. Fernández-Oliva, E. Sanchez-Garcia*, W. Sander*: Light and Temperature Control Of the Spin State of Bis( p-methoxy-phenyl)carbene: a Magnetically Bistable Carbene. J. Am. Chem. Soc. 2016, 138, 1622–1629.

S. Henkel, P. Costa, L. Klute, P. Sokkar, M. Fernandez-Oliva, W. Thiel, E. Sanchez-Garcia*, W. Sander*: Switching the Spin State of Diphenylcarbene via Halogen Bonding. J. Am. Chem. Soc. 2016, 138, 1689–1697.

J. Knorr, P. Sokkar, S. Schott, P. Costa, W. Thiel, W. Sander E. Sanchez-Garcia*, P. Nuernberger*: Competitive Solvent-Molecule Interactions Govern the Primary Processes of Diphenylcarbene in Solvent Mixtures. Nat. Commun. 2016, 7, 12968.

P. Costa, I. Trosien, M. Fernandez-Oliva, E. Sanchez-Garcia*, W. Sander*: The Fluorenyl Cation. Angew. Chem. 2015, 54, 2656-2660. VIP publication and Journal Cover.

P. Sokkar, E. Boulanger, W. Thiel, E. Sanchez-Garcia: Hybrid Quantum Mechanics/Molecular Mechanics/Coarse-Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems. J. Chem. Theor. Comp. 2015, 11, 1809–1818. Journal Cover.

P. Costa, M. Fernandez-Oliva, E. Sanchez-Garcia*, W. Sander*: The Highly Reactive Benzhydryl Cation Isolated and Stabilized in Water Ice. J. Am. Chem. Soc. 2014, 136, 15625−15630. Featured in JACS Spotlights and Journal Cover.

S. Dutt, C. Wilch, T. Gersthagen, P. Talbiersky, K. Bravo-Rodriguez, M. Hanni, E. Sanchez-Garcia*, C. Ochsenfeld*, F. Klärner*, T. Schrader*: Molecular Tweezers with Varying Anions: A Comparative Study. J. Org Chem. 2013, 78, 6721−6734.

D. Bier, R. Rose, K.Bravo-Rodriguez, M. Bartel, J. M. Ramirez-Anguita, S. Dutt, C. Wilch, F. Klärner, E. Sanchez-Garcia*, T.Schrader*, C. Ottmann*: Molecular Tweezers Modulate 14-3-3 Protein-protein Interactions. Nat. Chem. 2013, 5, 234−239.

U. Sundermann, K. Bravo-Rodriguez, S. Klopries, S. Kushnir, H. Gomez, Hansel, E. Sanchez-Garcia*, F. Schulz*: Enzyme-Directed Mutasynthesis: A Combined Experimental and Theoretical Approach to Substrate Recognition of a Polyketide Synthase. ACS Chem. Biol. 2013, 8, 443−450.

W. Sander*, S. Roy, I. Polyak, J. M. Ramirez-Anguita, E. Sanchez-Garcia*: The Phenoxyl Radical−Water Complex – A Matrix Isolation and Computational Study. J. Am. Chem. Soc. 2012, 134, 8222−8230.

*corresponding authors