ZMB Member Elsa Sánchez-García

Elsa Sánchez-García

Prof. Dr. Elsa Sánchez-García

Phone
+49 201 183 3839
Email

 
Fakultät für Biologie
Room T03 R01 D39
Universität Duisburg-Essen
45117 Essen

Department

Computational Biochemistry

Research Overview

Our research focuses on the development and application of theoretical approaches to investigate the structural properties and reactivity of complex chemical and biological systems. We implement computational tools and models to study enzymatic activity, protein-protein and protein-ligand interactions. Solvent effects and transient species are also at the center of our interest. On the methodological side, we develop and apply QM-based multiscale approaches, methods for ligand design and optimization as well as theoretical tools for understanding and tuning the reactivity of short-lived intermediates.

    2019

  • Bongard, Jens; Schmitz, Anna Laura; Wolf, Alex; Zischinsky, Gunther; Pieren, Michel; Schellhorn, Birgit; Bravo-Rodriguez, Kenny; Schillinger, Jasmin; Koch, Uwe; Nussbaumer, Peter; Klebl, Bert; Steinmann, Jörg; Buer, Jan; Sanchez-Garcia, Elsa; Ehrmann, Michael; Kaiser, Markus
    Chemical Validation of DegS As a Target for the Development of Antibiotics with a Novel Mode of Action
    In: ChemMedChem 2019
    ISSN: 1860-7187; 1860-7179
    Online Volltext: dx.doi.org/
  • Smith, Nikaïa; Rodero, Mathieu P.; Bekaddour, Nassima; Bondet, Vincent; Ruiz-Blanco, Yasser B.; Harms, Mirja; Mayer, Benjamin; Badder-Meunier, Brigitte; Quartier, Pierre; Bodemer, Christine; Baudouin, Véronique; Dieudonné, Yannick; Kirchhoff, Frank; Sanchez-Garcia, Elsa; Charbit1, Bruno; Leboulanger, Nicolas; Jahrsdörfer, Bernd; Richard, Yolande; Korganow, Anne-Sophie; Münch, Jan; Nisole, Sébastien; Duffy, Darragh; Herbeuval, Jean-Philippe
    Control of TLR7-mediated type i IFN signaling in pDCs through CXCR4 engagement - A new target for lupus treatment
    In: Science Advances Jg. 5 2019 Nr. 7, S. eaav9019
    ISSN: 2375-2548
    Online Volltext: dx.doi.org/
  • Xu, Jiahui; Mieres-Perez, Joel; Sanchez-Garcia, Elsa; Lee, Jeehiun K.
    Gas-Phase Deprotonation of Benzhydryl Cations : Carbene Basicity, Multiplicity, and Rearrangements
    In: The Journal of Organic Chemistry 2019
    ISSN: 1520-6904; 0022-3263
    Online Volltext: dx.doi.org/
  • Knorr, Johannes; Sokkar, Pandian; Costa, Paolo; Sander, Wolfram; Sanchez-Garcia, Elsa; Nuernberger, Patrick
    How protic solvents determine the reaction mechanisms of diphenylcarbene in solution
    In: The Journal of Organic Chemistry Jg. 84 2019 Nr. 18, S. 11450 - 11457
    ISSN: 1520-6904; 0022-3263
    Online Volltext: dx.doi.org/
  • Bartsch, Lina; Bartel, Maria; Gigante, Alba; Iglesias-Fernández, Javier; Ruiz-Blanco, Yasser B.; Beuck, Christine; Briels, Jeroen; Tötsch, Niklas; Bayer, Peter; Sanchez-Garcia, Elsa; Ottmann, Christian; Schmuck, Carsten
    Multivalent Ligands with Tailor-Made Anion Binding Motif as Stabilizers of Protein–Protein Interactions
    In: ChemBioChem 2019
    ISSN: 1439-7633; 1439-4227
    Online Volltext: dx.doi.org/
  • Romero-Molina, Sandra; Ruiz-Blanco, Yasser B.; Harms, Mirja; Münch, Jan; Sanchez-Garcia, Elsa
    PPI-Detect: A support vector machine model for sequence-based prediction of protein–protein interactions
    In: Journal of Computational Chemistry 2019
    ISSN: 1096-987X; 0192-8651
    Online Volltext: dx.doi.org/
  • Romero-Molina, Sandra; Ruiz-Blanco, Yasser B.; Green, James R.; Sanchez-Garcia, Elsa
    ProtDCal-Suite : A web server for the numerical codification and functional analysis of proteins
    In: Protein Science Jg. 28 2019 Nr. 9, S. 1734 - 1743
    ISSN: 1469-896X; 0961-8368
    Online Volltext: dx.doi.org/
  • Berger, Nadja; Wollny, Laura J. B.; Sokkar, Pandian; Mittal, Sumit; Mieres-Perez, Joel; Stoll, Raphael; Sander, Wolfram; Sanchez-Garcia, Elsa
    Solvent-enhanced conformational flexibility of cyclic tetrapeptides
    In: ChemPhysChem: a European journal of physical chemistry and chemical physics Jg. 20 2019 Nr. 13, S. 1664 - 1670
    ISSN: 1439-7641; 1439-4235
    Online Volltext: dx.doi.org/

    • 2018

  • Dirkmann, Michael; Iglesias-Fernández, Javier; Muñoz, Victor; Sokkar, Pandian; Rumancev, Christoph; Gundlach, Andreas von; Krenczyk, Oktavian; Vöpel, Tobias; Nowack, Julia; Schroer, Martin A.; Ebbinghaus, Simon; Herrmann, Christian; Rosenhahn, Axel; Sanchez-Garcia, Elsa; Schulz, Frank
    A Multiperspective Approach to Solvent Regulation of Enzymatic Activity : HMG-CoA Reductase
    In: ChemBioChem Jg. 19 2018 Nr. 2, S. 153 - 158
    ISSN: 1439-4227; 1439-7633
    Online Volltext: dx.doi.org/
  • Shen, Bin; Tatchen, Jörg; Sanchez-Garcia, Elsa; Bettinger, Holger F.
    Evolution of the Optical Gap in the Acene Series : Undecacene
    In: Angewandte Chemie: International Edition Jg. 57 2018 Nr. 33, S. 10506 - 10509
    ISSN: 1521-3773; 1433-7851
    Online Volltext: dx.doi.org/
  • Mittal, Sumit; Bravo-Rodriguez, Kenny; Sanchez-Garcia, Elsa
    Mechanism of Inhibition of Beta Amyloid Toxicity by Supramolecular Tweezers
    In: The Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Jg. 122 2018 Nr. 15, S. 4196 - 4205
    ISSN: 1520-6106; 1089-5647
    Online Volltext: dx.doi.org/
  • Zakeri, Banafshe; Niebling, S.; Martinéz, A.G.; Sokkar, Pandian; Sanchez-Garcia, Elsa; Schmuck, Carsten; Schlücker, Sebastian
    Molecular recognition of carboxylates in the protein leucine zipper by a multivalent supramolecular ligand : Residue-specific, sensitive and label-free probing by UV resonance Raman spectroscopy
    In: Physical Chemistry, Chemical Physics Jg. 20 2018 Nr. 3, S. 1817 - 1820
    ISSN: 1463-9076; 1463-9084
    Online Volltext: dx.doi.org/
  • Yilmaz, Elvan; Bier, David; Guillory, Xavier; Briels, Jeroen; Ruiz-Blanco, Yasser B.; Sanchez-Garcia, Elsa; Ottmann, Christian; Kaiser, Markus
    Mono- and Bivalent 14-3-3 Inhibitors for Characterizing Supramolecular “Lysine Wrapping” of Oligoethylene Glycol (OEG) Moieties in Proteins
    In: Chemistry - A European Journal 2018
    ISSN: 0947-6539; 1521-3765
    Online Volltext: dx.doi.org/
  • Ehlers, Martin; Grad, Jean-Noël; Mittal, Sumit; Bier, David; Mertel, Marcel; Ohl, Ludwig; Bartel, Maria; Briels, Jeroen; Heimann, Marius; Ottmann, Christian; Sanchez-Garcia, Elsa; Hoffmann, Daniel; Schmuck, Carsten
    Rational Design, Binding Studies, and Crystal-Structure Evaluation of the First Ligand Targeting the Dimerization Interface of the 14-3-3ζ Adapter Protein
    In: ChemBioChem Jg. 19 2018 Nr. 6, S. 591 - 595
    ISSN: 1439-4227; 1439-7633
    Online Volltext: dx.doi.org/
  • Henkel, Stefan; Trosien, Iris; Mieres-Pérez, Joel; Lohmiller, Thomas; Savitsky, Anton; Sanchez-Garcia, Elsa; Sander, Wolfram
    Reactions of Cyclopentadienylidenes with CF₃I: Electron Bond Donation versus Halogen Bond Donation of the Iodine Atom
    In: The Journal of Organic Chemistry Jg. 83 2018 Nr. 15, S. 7586 - 7592
    ISSN: 1520-6904; 0022-3263
    Online Volltext: dx.doi.org/
  • Wagner, Anne S.; Politi, Antonio Z.; Ast, Anne; Bravo-Rodriguez, Kenny; Baum, Katharina; Buntru, Alexander; Strempel, Nadine U.; Brusendorf, Lydia; Hänig, Christian; Boeddrich, Annett; Plassmann, Stephanie; Klockmeier, Konrad; Ramirez-Anguita, Juan M.; Sanchez-Garcia, Elsa; Wolf, Jana; Wanker, Erich E.
    Self-assembly of Mutant Huntingtin Exon-1 Fragments into Large Complex Fibrillar Structures Involves Nucleated Branching
    In: Journal of Molecular Biology Jg. 430 2018 Nr. 12, S. 1725 - 1744
    ISSN: 1089-8638; 0022-2836
    Online Volltext: dx.doi.org/
  • Schulz, Nils; Sokkar, Pandian; Engelage, Elric; Schindler, Severin; Erdelyi, Mate; Sanchez-Garcia, Elsa; Huber, Stefan M.
    The Interaction Modes of Haloimidazolium Salts in Solution
    In: Chemistry - A European Journal Jg. 24 2018 Nr. 14, S. 3464 - 3473
    ISSN: 0947-6539; 1521-3765
    Online Volltext: dx.doi.org/
  • Schulz, Nils; Sokkar, Pandian; Engelage, Elric; Schindler, Severin; Erdelyi, Mate; Sanchez-Garcia, Elsa; Huber, Stefan M.
    The Interaction Modes of Haloimidazolium Salts in Solution (Note)
    In: Chemistry - A European Journal Jg. 24 2018 Nr. 14, S. 3344
    ISSN: 0947-6539; 1521-3765
    Online Volltext: dx.doi.org/

    • 2017

  • Ganguly, Abir; Luong, Trung Quan; Brylski, Oliver; Dirkmann, Michael; Möller, David; Ebbinghaus, Simon; Schulz, Frank; Winter, Roland; Sanchez-Garcia, Elsa; Thiel, Walter
    Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger Hydrolase
    In: The Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Jg. 121 2017 Nr. 26, S. 6390 - 6398
    ISSN: 1520-6106; 1089-5647
    Online Volltext: dx.doi.org/ Online Volltext
  • Vöpel, Tobias; Bravo-Rodriguez, Kenny; Mittal, Sumit; Vachharajani, Shivang; Gnutt, David; Sharma, Abhishek; Steinhof, Anne; Fatoba, Oluwaseun; Ellrichmann, Gisa; Nshanian, Michael; Heid, Christian; Loo, Joseph A.; Klärner, Frank-Gerrit; Schrader, Thomas; Bitan, Gal; Wanker, Erich E.; Ebbinghaus, Simon; Sanchez-Garcia, Elsa
    Inhibition of Huntingtin Exon-1 Aggregation by the Molecular Tweezer CLR01
    In: Journal of the American Chemical Society Jg. 139 2017 Nr. 16, S. 5640 - 5643
    ISSN: 0002-7863; 1520-5126
    Online Volltext: dx.doi.org/ Online Volltext
  • Tsegaw, Yetsedaw A.; Kadam, Pritam E.; Tötsch, Niklas; Sanchez-Garcia, Elsa; Sander, Wolfram
    Is Magnetic Bistability of Carbenes a General Phenomenon? : Isolation of Simple Aryl(trifluoromethyl)carbenes in Both Their Singlet and Triplet States
    In: Journal of the American Chemical Society Jg. 139 2017 Nr. 35, S. 12310 - 12316
    ISSN: 0002-7863; 1520-5126
    Online Volltext: dx.doi.org/
  • Sprengel, Andreas; Lill, Pascal; Stegemann, Pierre; Bravo-Rodriguez, Kenny; Schöneweiß, Elisa-Charlott; Merdanovic, Melisa; Gudnason, Daniel; Aznauryan, Mikayel; Gamrad, Lisa; Barcikowski, Stephan; Sanchez-Garcia, Elsa; Birkedal, Victoria; Gatsogiannis, Christos; Ehrmann, Michael; Sacca, Barbara
    Tailored protein encapsulation into a DNA host using geometrically organized supramolecular interactions
    In: Nature Communications Jg. 8 2017 S. 14472
    ISSN: 2041-1723
    Online Volltext: dx.doi.org/ Online Volltext
  • Bier, David; Mittal, Sumit; Bravo-Rodriguez, Kenny; Sowislok, Andrea; Guillory, Xavier; Briels, Jeroen; Heid, Christian; Bartel, Maria; Wettig, Burkhard; Brunsveld, Luc; Sanchez-Garcia, Elsa; Schrader, Thomas; Ottmann, Christian
    The Molecular Tweezer CLR01 Stabilizes a Disordered Protein-Protein Interface
    In: Journal of the American Chemical Society Jg. 139 2017 Nr. 45, S. 16256 - 16263
    ISSN: 0002-7863; 1520-5126
    Online Volltext: dx.doi.org/

    • 2016

  • Knorr, Johannes; Sokkar, Pandian; Schott, Sebastian; Costa, Paolo; Thiel, Walter; Sander, Wolfram; Sanchez-Garcia, Elsa; Nuernberger, Patrick
    Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures
    In: Nature Communications Jg. 7 2016 S. 12968
    ISSN: 2041-1723
    Online Volltext: dx.doi.org/
  • Bettinger, Holger F.; Tönshoff, Christina; Doerr, Markus; Sanchez-Garcia, Elsa
    Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study
    In: Journal of Chemical Theory and Computation Jg. 12 2016 Nr. 1, S. 305 - 312
    ISSN: 1549-9626; 1549-9618
    Online Volltext: dx.doi.org/
  • Costa, Paolo; Lohmiller, Thomas; Trosien, Iris; Savitsky, Anton; Lubitz, Wolfgang; Fernandez-Oliva, Miguel; Sanchez-Garcia, Elsa; Sander, Wolfram
    Light and Temperature Control of the Spin State of Bis(p-methoxyphenyl)carbene : A Magnetically Bistable Carbene
    In: Journal of the American Chemical Society Jg. 138 2016 Nr. 5, S. 1622 - 1629
    ISSN: 0002-7863; 1520-5126
    Online Volltext: dx.doi.org/
  • Trusch, Franziska; Kowski, Klaus; Bravo-Rodriguez, Kenny; Beuck, Christine; Sowislok, Andrea; Wettig, Burkhard; Matena, Anja; Sanchez-Garcia, Elsa; Meyer, Hemmo; Schrader, Thomas; Bayer, Peter
    Molecular tweezers target a protein-protein interface and thereby modulate complex formation
    In: Chemical Communications: ChemComm Jg. 52 2016 Nr. 98, S. 14141 - 14144
    ISSN: 1364-548X; 0009-241X; 0022-4936; 1359-7345
    Online Volltext: dx.doi.org/
  • Arumughan, Anup; Roske, Yvette; Barth, Carolin; Forero, Laura Lleras; Bravo-Rodriguez, Kenny; Redel, Alexandra; Kostova, Simona; McShane, Erik; Opitz, Robert; Faelber, Katja; Rau, Kirstin; Mielke, Thorsten; Daumke, Oliver; Selbach, Matthias; Sanchez-Garcia, Elsa; Rocks, Oliver; Panáková, Daniela; Heinemann, Udo; Wanker, Erich E.
    Quantitative interaction mapping reveals an extended UBX domain in ASPL that disrupts functional p97 hexamers
    In: Nature Communications Jg. 7 2016 S. 13047
    ISSN: 2041-1723
    Online Volltext: dx.doi.org/
  • Henkel, Stefan; Costa, Paolo; Klute, Linda; Sokkar, Pandian; Fernandez-Oliva, Miguel; Thiel, Walter; Sanchez-Garcia, Elsa; Sander, Wolfram
    Switching the Spin State of Diphenylcarbene via Halogen Bonding
    In: Journal of the American Chemical Society Jg. 138 2016 Nr. 5, S. 1689 - 1697
    ISSN: 0002-7863; 1520-5126
    Online Volltext: dx.doi.org/

    • 2015

  • Martinez Gonzalez, Marco; Bravo-Rodriguez, Kenny; Suardiaz, Reynier; Garcia de la Vega, José Manuel; Montero, Luis Alberto; Sanchez-Garcia, Elsa; Crespo-Otero, Rachel
    Complexes of nitric oxide with water and imidazole
    In: Theoretical Chemistry Accounts Jg. 134 2015 Nr. 7, S. 88
    ISSN: 1432-881X; 1432-2234
    Online Volltext: dx.doi.org/ Online Volltext
  • Klopries, Stephan; Bravo-Rodriguez, Kenny; Koopmans, Kyra R.M.; Sundermann, Uschi; Yahiaoui, Samir; Arens, Julia; Kushnir, Susanna; Sanchez-Garcia, Elsa; Schulz, Frank
    Data in support of substrate flexibility of a mutated acyltransferase domain and implications for polyketide biosynthesis
    In: Data in Brief Jg. 5 2015 S. 528 - 536
    ISSN: 2352-3409
    Online Volltext: dx.doi.org/
  • Sokkar, Pandian; Boulanger, Eliot; Thiel, Walter; Sanchez-Garcia, Elsa
    Hybrid quantum mechanics/molecular mechanics/coarse grained modeling : A triple-resolution approach for biomolecular systems
    In: Journal of Chemical Theory and Computation Jg. 11 2015 Nr. 4, S. 1809 - 1818
    ISSN: 1549-9626; 1549-9618
    Online Volltext: dx.doi.org/
  • Costa, Paolo; Trosien, Iris; Fernandez-Oliva, Miguel; Sanchez-Garcia, Elsa; Sander, Wolfram
    The Fluorenyl Cation
    In: Angewandte Chemie - International Edition Jg. 54 2015 Nr. 9, S. 2656 - 2660
    ISSN: 1521-3773; 1433-7851
    Online Volltext: dx.doi.org/
  • Hanke, Kenny; Kaufmann, Matin; Schwaab, Gerhard; Havenith, Martina; Wolke, Conrad T.; Gorlova, Olga; Johnson, Mark A.; Kar, Bishnu Prasad; Sander, Wolfram; Sanchez-Garcia, Elsa
    Understanding the ionic liquid [NC₄₁₁₁][NTf₂] from individual building blocks : An IR-spectroscopic study
    In: Physical Chemistry, Chemical Physics Jg. 17 2015 Nr. 13, S. 8518 - 8529
    ISSN: 1463-9076; 1463-9084
    Online Volltext: dx.doi.org/

    • 2014

  • Klopries, Stephan; Koopmans, Kyra R. M.; Sanchez-Garcia, Elsa; Schulz, Frank
    Biosynthesis with fluorine
    In: ChemBioChem: a European journal of chemical biology Jg. 15 2014 Nr. 4, S. 495 - 497
    ISSN: 1439-7633; 1439-4227
    Online Volltext: dx.doi.org/
  • Crespo-Otero, Rachel; Mardykov, Artur; Sanchez-Garcia, Elsa; Sander, Wolfram; Barbatti, Mario
    Photo-stability of peptide-bond aggregates: N-methylformamide dimers
    In: Physical chemistry, chemical physics: PCCP Jg. 16 2014 Nr. 35, S. 18877 - 18887
    ISSN: 1463-9076; 1463-9084
    Online Volltext: dx.doi.org/
  • Bravo-Rodriguez, Kenny; Ismail-Ali, Ahmed F.; Klopries, Stephan; Kushnir, Susanna; Ismail, Shehab; Fansa, Eyad K.; Wittinghofer, Alfred; Schulz, Frank; Sanchez-Garcia, Elsa
    Predicted incorporation of non-native substrates by a polyketide synthase yields bioactive natural product derivatives
    In: ChemBioChem: a European journal of chemical biology Jg. 15 2014 Nr. 13, S. 1991 - 1997
    ISSN: 1439-7633; 1439-4227
    Online Volltext: dx.doi.org/
  • Merten, Christian; Li, Fee; Bravo-Rodriguez, Kenny; Sanchez-Garcia, Elsa; Xu, Yunjie; Sander, Wolfram
    Solvent-induced conformational changes in cyclic peptides : A vibrational circular dichroism study
    In: Physical chemistry, chemical physics: PCCP Jg. 16 2014 Nr. 12, S. 5627 - 5633
    ISSN: 1463-9076; 1463-9084
    Online Volltext: dx.doi.org/
  • Sander, Wolfram; Roy, Saonli; Bravo-Rodriguez, Kenny; Grote, Dirk; Sanchez-Garcia, Elsa
    The benzylperoxyl radical as a source of hydroxyl and phenyl radicals
    In: Chemistry - A European Journal Jg. 20 2014 Nr. 40, S. 12917 - 12923
    ISSN: 1521-3765; 0947-6539
    Online Volltext: dx.doi.org/
  • Costa, Paolo; Fernandez-Oliva, Miguel; Sanchez-Garcia, Elsa; Sander, Wolfram
    The highly reactive benzhydryl cation isolated and stabilized in water ice
    In: Journal of the American Chemical Society: JACS Jg. 136 2014 Nr. 44, S. 15625 - 15630
    ISSN: 1520-5126; 0002-7863
    Online Volltext: dx.doi.org/

    • 2012

  • Sanchez-Garcia, Elsa; Jansen, Georg
    Competition between H···π and H···O interactions in furan heterodimers
    In: The Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment & General Theory Jg. 116 2012 Nr. 23, S. 5689 - 5697
    ISSN: 1089-5639; 1520-5215
    Online Volltext: dx.doi.org/

ZMB Research Programme

Prof. Elsa Sánchez-García participates in the ZMB research programme III, Molecular and Chemical Cell Biology.

DFG Collaborative Research Centre 1093 Supramolecular Chemistry on Proteins

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

Europäischer Fonds für regionale Entwicklung EFRE Project

Inhibitors of the serin protease HTRA1 for the treatment of age-related blindness (2018-2022)

Participating Institutions
Lead Discovery Center GmbH, Dortmund
University of Duisburg-Essen