CRC 1093 - Principal Investigator Elsa Sánchez-Garcia

Prof. Elsa Sánchez-Garcia

no picture 

Phone: +49 201 183 3839

Computational Biochemistry

University of Duisburg-Essen

Area A: Chemical Ligands and Methods A8: Exploring protein-recognition by supramolecular binders with MD and QM/MM methods

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.

Read more

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