CRC 1093 Publications Project A8

Area A: Chemical Ligands and Method

Publications by Dr. Elsa Sánchez-García

Project A8:
Exploring protein-recognition by supramolecular binders with MD and QM/MM methods

S. Mittal, K. Bravo-Rodriguez, E. Sanchez-Garcia: Mechanism of Inhibition of Beta Amyloid Toxicity by Supramolecular Tweezers. J. Phys. Chem. B. 2018 Apr 19;122(15):4196-4205. doi: 10.1021/acs.jpcb.7b10530. Epub 2018 Apr 9.

T. Vöpel, K. Bravo-Rodriguez, S. Mittal, S. Vachharajani, D. Gnutt, A. Sharma, A. Steinhof, O. Fatoba, G. Ellrichmann, M. Nshanian, C. Heid, J. A. Loo, F. G. Klärner, T. Schrader, G. Bitan, E. E. Wanker, S. Ebbinghaus E. Sanchez-Garcia: Inhibition of Huntingtin Exon-1 Aggregation by the Molecular Tweezer CLR01. J. Am. Chem. Soc. 2017 Apr 26;139(16):5640-5643. doi: 10.1021/jacs.6b11039.

E. Lump, L. M. Castellano, C. Meier, J. Seeliger, N. Erwin, B. Sperlich, C. M. Stürzel, S. Usmani, R. M. Hammond, J. von Einem, G. Gerold, F. Kreppel, K. Bravo-Rodriguez, T. Pietschmann, V. M. Holmes, D. Palesch, O. Zirafi, D. Weissman, A. Sowislok, B. Wettig, C. Heid, F. Kirchhoff, T. Weil, F.-G. Klärner, T. Schrader, G. Bitan, E. Sanchez-Garcia, R. Winter, J. Shorter, J. Münch: Molecular Tweezers Inhibit Islet Amyloid Polypeptide Assembly and Toxicity by a New Mechanism. eLife. 2015; 4:e05397. DOI: 10.7554/eLife.05397

D.H. Lopes, A. Attar, G. Nair, E.Y. Hayden, Z. Du, K. McDaniel, S. Dutt, K. Bravo-Rodriguez, .S Mittal, F.G. Klärner, C. Wang, E. Sanchez-Garcia, T. Schrader, G. Bitan: Molecular Tweezers Inhibit Islet Amyloid Polypeptide Assembly and Toxicity by a New Mechanism. ACS Chem Biol . 2015 Apr 16.

P. Costa, I. Trosien, M. Fernandez-Oliva, E. Sanchez-Garcia, W. Sander: The Fluorenyl Cation Angewandte Chemie . 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”. Journal of Chemical Theory and Computation. 2015 DOI: 10.1021/ct500956u (Journal Cover)

P. Costa, M. Fernandez Oliva, E. Sanchez-Garcia, W. Sander: The Highly Reactive Benzhydryl Cation Isolated and Stabilized in Water Ice Journal of the American Chemical Society . ), 136, 15625−15630. Featured in JACS Spotlights and Journal Cover).

K. Bravo-Rodriguez, Kenny, A. F. Ismail-Ali, S. Klopries, S. Kushnir, S. Ismail, E. K. Fansa, A. Wittinghofer, F. Schulz and E. Sanchez-Garcia: Predicted Incorporation of Non-Native Substrates by a Polyketide Synthase Yields Bioactive Natural Product Derivatives. Chembiochem. 2014 15, 1991–1997.

U. Sundermann, K. Bravo-Rodriguez, S. Klopries, S. Kushnir, H. Gomez, E. Sánchez-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.

S. Dutt, C. Wilch, T. Gersthagen, P. Talbiersky, K. Bravo-Rodriguez, M. Hanni, E. Sanchez-Garcia,C. Ochsenfeld, F.G. Klärner, T. Schrader: Molecular tweezers with varying anions: a comparative study. J Org Chem 2013, Jul 5;78(13): 6721-34.

D. Bier, R. Rose, K. Bravo-Rodriguez, M. Bartel, J. M. Ramirez-Anguita, S. Dutt, C. Wilch, F.-G. Klärner, E. Sánchez-Garcia, T. Schrader, C. Ottmann: Molecular tweezers modulate 14-3-3 protein-protein interactions. Nat. Chem. 2013, 5, 234-239.

E. W. Hernández-Rodríguez, E. Sánchez-García, R. Crespo-Otero, A. L. Montero Alejo, L. A. Montero, W. Thiel: Understanding Rhodopsin Mutations Linked to the Retinitis Pigmentosa Disease: A QM/MM and DFT/MRCI Study. J. Phys. Chem. B. 2012, 116, 1060-76.

Y-W Hsiao, E. Sánchez-Garcia, M. Doerr, W. Thiel: Quantum Refinement of Protein Structures: Implementation and Application to the Red Fluorescent Protein DsRed.M1. J. Phys. Chem. B. 2010, 114, 15413-15423.

E. Sánchez-Garcia, M. Doerr, W. Thiel: QM/MM Study of the Absorption Spectra of DsRed.M1 Chromophores, J. Comp. Chem. 2009, 31, 1603-1612.

E. Sánchez-Garcia, M. Doerr; W. Thiel: QM/MM Study of the Monomeric Red Fluorescent Protein DsRed.M1. J. Phys. Chem. B. 2009, 113, 16622-16631.

More Publications Area A

  • Project A1
    Protein-recognition by supramolecular ligands from focused combinatorial libraries (Carsten Schmuck)
  • Project A2
    Natural products as starting structures for the development of supramolecular ligands (Markus Kaiser)
  • Project A3
    Designed copolymers and molecular tweezers for protein surface recognition (Thomas Schrader)
  • Project A5
    Protein-specific nanoparticles for cellular uptake (Matthias Epple)
  • Project A6
    DNA-based nanocontainers for predesigned spatial confinement of proteins (Barbara Saccà)
  • Project A7
    Pareto-optimization of protein-surface targeting supramolecular binders with hetero-avidity (Daniel Hoffmann)
  • Project A8
  • Project A9
    Raman spectroscopic monitoring of protein recognition by supramolecular ligands (Sebastian Schlücker)

Biological Targets Publications Area B

  • Project B1
    Supramolecular ligands modulate assembly and function of HtrA proteases (Michael Ehrmann)
  • Project B2
    Probing mechanisms of the Cdc48/p97 segregase with designed supramolecular ligands (Hemmo Meyer)
  • Project B3
    Supramolecular specific inhibitors of intestinal proteases against ischemia/reperfusion injury (Herbert de Groot)
  • Project B4
    Modulation of 14-3-3 protein-protein interactions by supramolecular chemistry (Christian Ottmann)
  • Project B5
    Dissection and modulation of (patho)biological Survivin functions by supramolecular ligands (Shirley Knauer)
  • Project B6
    Targeting centromer recruitment of mitotic regulators by supramolecular ligands (Andrea Musacchio)