ZMB Member Elsa Sánchez-García

ZMB Member
Elsa Sánchez-García

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portrait photo of ZMB member Elsa Sánchez-García
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Prof. Dr. Elsa Sánchez-García

Center of Medical Biotechnology (ZMB)
Faculty of Biology
University of Duisburg-Essen
Universitätsstr. 2
45141 Essen

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.
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Selected Publications

    Journal articles

  • Kuusk, Ave; Neves, Joaõ Filipe; Bravo-Rodriguez, Kenny; Gunnarsson, Anders; Ruiz-Blanco, Yasser B.; Ehrmann, Michael; Chen, Hongming; Landrieu, Isabelle; Sanchez-Garcia, Elsa; Boyd, Helen; Ottmann, Christian; Doveston, Richard G.
    Adoption of a Turn Conformation Drives the Binding Affinity of p53 C-Terminal Domain Peptides to 14-3-3σ
    In: ACS Chemical Biology Vol. 15 (2020) Nr. 1, pp. 262 - 271
    ISSN: 1554-8929
  • Ruiz-Blanco, Yasser B.; Sanchez-Garcia, Elsa
    CL-FEP: An End-State Free Energy Perturbation Approach
    In: Journal of Chemical Theory and Computation Vol. 16 (2020) Nr. 3, pp. 1396 - 1410
    ISSN: 1549-9626; 1549-9618
  • Schleif, Tim; Tatchen, Jörg; Rowen, Julien F.; Beyer, Frederike; Sanchez-Garcia, Elsa; Sander, Wolfram
    Heavy-Atom Tunneling in Semibullvalenes : How Driving Force, Substituents, and Environment Influence the Tunneling Rates
    In: Chemistry: A European Journal Vol. 26 (2020) Nr. 46, pp. 10452 - 10458
    ISSN: 1521-3765; 0947-6539
  • Schütz, Desiree; Ruiz-Blanco, Yasser B.; Münch, Jan; Kirchhoff, Frank; Sanchez-Garcia, Elsa; Müller, Janis A.
    Peptide and peptide-based inhibitors of SARS-CoV-2 entry
    In: Advanced Drug Delivery Reviews Vol. 167 (2020) pp. 47 - 65
    ISSN: 1872-8294; 0169-409X
  • Weil, Tatjana; Groß, Rüdiger; Röcker, Annika; Bravo-Rodriguez, Kenny; Heid, Christian; Sowislok, Andrea; Le, My-Hue; Erwin, Nelli; Dwivedi, Mridula; Bart, Stephen M.; Bates, Paul; Wettstein, Lukas; Müller, Janis A.; Harms, Mirja; Sparrer, Konstantin; Ruiz-Blanco, Yasser B.; Stürzel, Christina M.; von Einem, Jens; Lippold, Sina; Read, Clarissa; Walther, Paul; Hebel, Marco; Kreppel, Florian; Klärner, Frank-Gerrit; Bitan, Gal; Ehrmann, Michael; Weil, Tanja; Winter, Roland; Schrader, Thomas; Shorter, James; Sanchez-Garcia, Elsa; Münch, Jan
    Supramolecular Mechanism of Viral Envelope Disruption by Molecular Tweezers
    In: Journal of the American Chemical Society Vol. 142 (2020) Nr. 40, pp. 17024 - 17038
    ISSN: 1520-5126; 0002-7863
  • 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 Vol. 5 (2019) Nr. 7, pp. eaav9019
    ISSN: 2375-2548
  • 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
  • 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 Vol. 84 (2019) Nr. 18, pp. 11450 - 11457
    ISSN: 1520-6904; 0022-3263
  • 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
  • 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 Vol. 57 (2018) Nr. 33, pp. 10506 - 10509
    ISSN: 1521-3773; 1433-7851
  • Mittal, Sumit; Bravo-Rodriguez, Kenny; Sanchez-Garcia, Elsa
    Mechanism of Inhibition of Beta Amyloid Toxicity by Supramolecular Tweezers
    In: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Vol. 122 (2018) Nr. 15, pp. 4196 - 4205
    ISSN: 1520-6106; 1089-5647; 1520-5207
  • 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
  • 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 Vol. 83 (2018) Nr. 15, pp. 7586 - 7592
    ISSN: 1520-6904; 0022-3263
  • 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 Vol. 430 (2018) Nr. 12, pp. 1725 - 1744
    ISSN: 1089-8638; 0022-2836
  • 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 Vol. 24 (2018) Nr. 14, pp. 3464 - 3473
    ISSN: 0947-6539; 1521-3765
  • 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 Vol. 24 (2018) Nr. 14, pp. 3344
    ISSN: 0947-6539; 1521-3765
  • 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: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Vol. 121 (2017) Nr. 26, pp. 6390 - 6398
    ISSN: 1520-6106; 1089-5647; 1520-5207
  • 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 Vol. 139 (2017) Nr. 16, pp. 5640 - 5643
    ISSN: 0002-7863; 1520-5126
  • 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 Vol. 139 (2017) Nr. 35, pp. 12310 - 12316
    ISSN: 0002-7863; 1520-5126
  • Sprengel, Andreas; Lill, Pascal; Stegemann, Pierre; Bravo-Rodriguez, Kenny; Schöneweiß, Elisa-Charlott; Merdanovic, Melisa; Gudnason, Daniel; Aznauryan, Mikayel; Gamrad; 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 Vol. 8 (2017) pp. 14472
    ISSN: 2041-1723
  • 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 Vol. 139 (2017) Nr. 45, pp. 16256 - 16263
    ISSN: 0002-7863; 1520-5126
  • 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 Vol. 7 (2016) pp. 12968
    ISSN: 2041-1723
  • 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 Vol. 12 (2016) Nr. 1, pp. 305 - 312
    ISSN: 1549-9626; 1549-9618
  • 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 Vol. 138 (2016) Nr. 5, pp. 1622 - 1629
    ISSN: 0002-7863; 1520-5126
  • 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 Vol. 7 (2016) pp. 13047
    ISSN: 2041-1723
  • 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 Vol. 138 (2016) Nr. 5, pp. 1689 - 1697
    ISSN: 0002-7863; 1520-5126
  • 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 Vol. 11 (2015) Nr. 4, pp. 1809 - 1818
    ISSN: 1549-9626; 1549-9618
  • Lopes, Dahabada H. J.; Attar, Aida; Nair, Gayatri; Hayden, Eric Y.; Du, Zhenming; McDaniel, Kirsten; Dutt, Som; Bandmann, Heinz; Bravo-Rodriguez, Kenny; Mittal, Sumit; Klärner, Frank-Gerrit; Wang, Chunyu; Sanchez-Garcia, Elsa; Schrader, Thomas; Bitan, Gal
    Molecular tweezers inhibit islet amyloid polypeptide assembly and toxicity by a new mechanism
    In: ACS Chemical Biology Vol. 10 (2015) Nr. 6, pp. 1555 - 1569
    ISSN: 1554-8937; 1554-8929
  • 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 Vol. 20 (2014) Nr. 40, pp. 12917 - 12923
    ISSN: 1521-3765; 0947-6539
  • 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 Vol. 136 (2014) Nr. 44, pp. 15625 - 15630
    ISSN: 1520-5126; 0002-7863
  • Bier, David; Ottmann, Christian; Schrader, Thomas; Sanchez-Garcia, Elsa; Klärner, Frank-Gerrit; Wilch, Constanze; Dutt, Som; Ramirez-Anguita, Juan Manuel; Bartels, Maria; Bravo-Rodriguez, Kenny; Rose, Rolf
    Molecular tweezers modulate 14-3-3 protein–protein interactions
    In: Nature Chemistry Vol. 5 (2013) Nr. 3, pp. 234 - 239
    ISSN: 1755-4349; 1755-4330
  • Sanchez-Garcia, Elsa; Jansen, Georg
    Competition between H···π and H···O interactions in furan heterodimers
    In: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment & General Theory Vol. 116 (2012) Nr. 23, pp. 5689 - 5697
    ISSN: 1089-5639; 1520-5215