ZMB Member 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.
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Supramolecular Mechanism of Viral Envelope Disruption by Molecular TweezersIn: Journal of the American Chemical Society Vol. 142 (2020) Nr. 40, pp. 17024 - 17038
ISSN: 1520-5126; 0002-7863Online Full Text: dx.doi.org/ -
Heavy-Atom Tunneling in Semibullvalenes : How Driving Force, Substituents, and Environment Influence the Tunneling RatesIn: Chemistry: A European Journal Vol. 26 (2020) Nr. 46, pp. 10452 - 10458
ISSN: 1521-3765; 0947-6539Online Full Text: dx.doi.org/ (Open Access) -
CL-FEP: An End-State Free Energy Perturbation ApproachIn: Journal of Chemical Theory and Computation Vol. 16 (2020) Nr. 3, pp. 1396 - 1410
ISSN: 1549-9626; 1549-9618Online Full Text: dx.doi.org/ -
A Placenta Derived C-Terminal Fragment of β-Hemoglobin With Combined Antibacterial and Antiviral ActivityIn: Frontiers in Microbiology Vol. 11 (2020) pp. 508
ISSN: 1664-302XOnline Full Text: dx.doi.org/ (Open Access) -
Adoption of a Turn Conformation Drives the Binding Affinity of p53 C-Terminal Domain Peptides to 14-3-3σIn: ACS Chemical Biology Vol. 15 (2020) Nr. 1, pp. 262 - 271
ISSN: 1554-8929Online Full Text: dx.doi.org/ (Open Access) -
Quantum mechanics/molecular mechanics multiscale modeling of biomoleculesIn: Advances in Physical Organic Chemistry Vol. 54 (2020) pp. 143 - 183
ISSN: 0065-3160Online Full Text: dx.doi.org/ -
Heavy-Atom Tunneling in Semibullvalenes : How Driving Force, Substituents, and Environment Influence the Tunneling RatesIn: Chemistry: A European Journal Vol. 26 (2020) Nr. 46, pp. 10366
ISSN: 1521-3765; 0947-6539Online Full Text: dx.doi.org/ (Open Access) -
Respiratory ß-2-Microglobulin exerts pH dependent antimicrobial activityIn: Virulence Vol. 11 (2020) Nr. 1, pp. 1402 - 1414
ISSN: 2150-5608; 2150-5594Online Full Text: dx.doi.org/ (Open Access) -
An optimized derivative of an endogenous CXCR4 antagonist prevents atopic dermatitis and airway inflammationIn: Acta pharmaceutica Sinica: B (2020) in press
ISSN: 2211-3843; 2211-3835Online Full Text: dx.doi.org/ (Open Access) -
Peptide and peptide-based inhibitors of SARS-CoV-2 entryIn: Advanced Drug Delivery Reviews Vol. 167 (2020) pp. 47 - 65
ISSN: 1872-8294; 0169-409XOnline Full Text: dx.doi.org/ (Open Access) -
Chemical Validation of DegS As a Target for the Development of Antibiotics with a Novel Mode of ActionIn: ChemMedChem Vol. 14 (2019) Nr. 11, pp. 1074 - 1078
ISSN: 1860-7187; 1860-7179Online Full Text: dx.doi.org/ -
Gas-Phase Deprotonation of Benzhydryl Cations : Carbene Basicity, Multiplicity, and RearrangementsIn: The Journal of Organic Chemistry (2019)
ISSN: 1520-6904; 0022-3263Online Full Text: dx.doi.org/ -
Solvent-enhanced conformational flexibility of cyclic tetrapeptidesIn: ChemPhysChem Vol. 20 (2019) Nr. 13, pp. 1664 - 1670
ISSN: 1439-7641; 1439-4235Online Full Text: dx.doi.org/ -
How protic solvents determine the reaction mechanisms of diphenylcarbene in solutionIn: The Journal of Organic Chemistry Vol. 84 (2019) Nr. 18, pp. 11450 - 11457
ISSN: 1520-6904; 0022-3263Online Full Text: dx.doi.org/ -
ProtDCal-Suite : A web server for the numerical codification and functional analysis of proteinsIn: Protein Science Vol. 28 (2019) Nr. 9, pp. 1734 - 1743
ISSN: 1469-896X; 0961-8368Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Control of TLR7-mediated type i IFN signaling in pDCs through CXCR4 engagement - A new target for lupus treatmentIn: Science Advances Vol. 5 (2019) Nr. 7, pp. eaav9019
ISSN: 2375-2548Online Full Text: dx.doi.org/ (Open Access) -
Solvent-Enhanced Conformational Flexibility of Cyclic TetrapeptidesIn: ChemPhysChem Vol. 20 (2019) Nr. 13, pp. 1664 - 1670
ISSN: 1439-7641; 1439-4235Online Full Text: dx.doi.org/ -
PPI-Detect: A support vector machine model for sequence-based prediction of protein–protein interactionsIn: Journal of Computational Chemistry (2019)
ISSN: 1096-987X; 0192-8651Online Full Text: dx.doi.org/ -
Multivalent Ligands with Tailor-Made Anion Binding Motif as Stabilizers of Protein–Protein InteractionsIn: ChemBioChem Vol. 20 (2019) Nr. 23, pp. 2921 - 2926
ISSN: 1439-7633; 1439-4227Online Full Text: dx.doi.org/ -
Self-assembly of Mutant Huntingtin Exon-1 Fragments into Large Complex Fibrillar Structures Involves Nucleated BranchingIn: Journal of Molecular Biology Vol. 430 (2018) Nr. 12, pp. 1725 - 1744
ISSN: 1089-8638; 0022-2836Online Full Text: dx.doi.org/ (Open Access) -
Evolution of the Optical Gap in the Acene Series : UndecaceneIn: Angewandte Chemie International Edition Vol. 57 (2018) Nr. 33, pp. 10506 - 10509
ISSN: 1521-3773; 1433-7851Online Full Text: dx.doi.org/ -
The Interaction Modes of Haloimidazolium Salts in SolutionIn: Chemistry: A European Journal Vol. 24 (2018) Nr. 14, pp. 3464 - 3473
ISSN: 0947-6539; 1521-3765Online Full Text: dx.doi.org/ -
A Multiperspective Approach to Solvent Regulation of Enzymatic Activity : HMG-CoA ReductaseIn: ChemBioChem Vol. 19 (2018) Nr. 2, pp. 153 - 158
ISSN: 1439-4227; 1439-7633Online Full Text: dx.doi.org/ -
Rational Design, Binding Studies, and Crystal-Structure Evaluation of the First Ligand Targeting the Dimerization Interface of the 14-3-3ζ Adapter ProteinIn: ChemBioChem Vol. 19 (2018) Nr. 6, pp. 591 - 595
ISSN: 1439-4227; 1439-7633Online Full Text: dx.doi.org/ -
Reactions of Cyclopentadienylidenes with CF₃I: Electron Bond Donation versus Halogen Bond Donation of the Iodine AtomIn: The Journal of Organic Chemistry Vol. 83 (2018) Nr. 15, pp. 7586 - 7592
ISSN: 1520-6904; 0022-3263Online Full Text: dx.doi.org/ -
Computational approach to the regulation of protein-protein interactions by molecular tweezersIn: Abstracts of papers / American Chemical Society Vol. 256 (2018) pp. 491
ISSN: 0065-7727 -
Dynamics simulations of reactive intermediates : From cryogenic matrices to co-solventsIn: Abstracts of papers / American Chemical Society Vol. 256 (2018) pp. 187
ISSN: 0065-7727 -
The Interaction Modes of Haloimidazolium Salts in Solution (Note)In: Chemistry: A European Journal Vol. 24 (2018) Nr. 14, pp. 3344
ISSN: 0947-6539; 1521-3765Online Full Text: dx.doi.org/ -
Mono- and Bivalent 14-3-3 Inhibitors for Characterizing Supramolecular “Lysine Wrapping” of Oligoethylene Glycol (OEG) Moieties in ProteinsIn: Chemistry: A European Journal (2018)
ISSN: 0947-6539; 1521-3765Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
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 spectroscopyIn: Physical Chemistry, Chemical Physics Vol. 20 (2018) Nr. 3, pp. 1817 - 1820
ISSN: 1463-9076; 1463-9084Online Full Text: dx.doi.org/ -
Mechanism of Inhibition of Beta Amyloid Toxicity by Supramolecular TweezersIn: 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; 1520-5207Online Full Text: dx.doi.org/ -
Is Magnetic Bistability of Carbenes a General Phenomenon? : Isolation of Simple Aryl(trifluoromethyl)carbenes in Both Their Singlet and Triplet StatesIn: Journal of the American Chemical Society Vol. 139 (2017) Nr. 35, pp. 12310 - 12316
ISSN: 0002-7863; 1520-5126Online Full Text: dx.doi.org/ -
Inhibition of Huntingtin Exon-1 Aggregation by the Molecular Tweezer CLR01In: Journal of the American Chemical Society Vol. 139 (2017) Nr. 16, pp. 5640 - 5643
ISSN: 0002-7863; 1520-5126Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Tailored protein encapsulation into a DNA host using geometrically organized supramolecular interactionsIn: Nature Communications Vol. 8 (2017) pp. 14472
ISSN: 2041-1723Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger HydrolaseIn: 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; 1520-5207Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
The Molecular Tweezer CLR01 Stabilizes a Disordered Protein-Protein InterfaceIn: Journal of the American Chemical Society Vol. 139 (2017) Nr. 45, pp. 16256 - 16263
ISSN: 0002-7863; 1520-5126Online Full Text: dx.doi.org/ (Open Access) -
Molecular tweezers target a protein-protein interface and thereby modulate complex formationIn: Chemical Communications Vol. 52 (2016) Nr. 98, pp. 14141 - 14144
ISSN: 1364-548X; 0009-241X; 0022-4936; 1359-7345Online Full Text: dx.doi.org/ (Open Access) -
Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction StudyIn: Journal of Chemical Theory and Computation Vol. 12 (2016) Nr. 1, pp. 305 - 312
ISSN: 1549-9626; 1549-9618Online Full Text: dx.doi.org/ -
Switching the Spin State of Diphenylcarbene via Halogen BondingIn: Journal of the American Chemical Society Vol. 138 (2016) Nr. 5, pp. 1689 - 1697
ISSN: 0002-7863; 1520-5126Online Full Text: dx.doi.org/ -
Light and Temperature Control of the Spin State of Bis(p-methoxyphenyl)carbene : A Magnetically Bistable CarbeneIn: Journal of the American Chemical Society Vol. 138 (2016) Nr. 5, pp. 1622 - 1629
ISSN: 0002-7863; 1520-5126Online Full Text: dx.doi.org/ -
Quantitative interaction mapping reveals an extended UBX domain in ASPL that disrupts functional p97 hexamersIn: Nature Communications Vol. 7 (2016) pp. 13047
ISSN: 2041-1723Online Full Text: dx.doi.org/ (Open Access) -
Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixturesIn: Nature Communications Vol. 7 (2016) pp. 12968
ISSN: 2041-1723Online Full Text: dx.doi.org/ (Open Access) -
Molecular tweezers inhibit islet amyloid polypeptide assembly and toxicity by a new mechanismIn: ACS Chemical Biology Vol. 10 (2015) Nr. 6, pp. 1555 - 1569
ISSN: 1554-8937; 1554-8929Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
Data in support of substrate flexibility of a mutated acyltransferase domain and implications for polyketide biosynthesisIn: Data in Brief Vol. 5 (2015) pp. 528 - 536
ISSN: 2352-3409Online Full Text: dx.doi.org/ (Open Access) -
Hybrid quantum mechanics/molecular mechanics/coarse grained modeling : A triple-resolution approach for biomolecular systemsIn: Journal of Chemical Theory and Computation Vol. 11 (2015) Nr. 4, pp. 1809 - 1818
ISSN: 1549-9626; 1549-9618Online Full Text: dx.doi.org/ -
Understanding the ionic liquid [NC₄₁₁₁][NTf₂] from individual building blocks : An IR-spectroscopic studyIn: Physical Chemistry, Chemical Physics Vol. 17 (2015) Nr. 13, pp. 8518 - 8529
ISSN: 1463-9076; 1463-9084Online Full Text: dx.doi.org/ -
The Fluorenyl CationIn: Angewandte Chemie - International Edition Vol. 54 (2015) Nr. 9, pp. 2656 - 2660
ISSN: 1521-3773; 1433-7851Online Full Text: dx.doi.org/ -
Complexes of nitric oxide with water and imidazoleIn: Theoretical Chemistry Accounts Vol. 134 (2015) Nr. 7, pp. 88
ISSN: 1432-881X; 1432-2234Online Full Text: dx.doi.org/ Online Full Text (Open Access) -
A molecular tweezer antagonizes seminal amyloids and HIV infectionIn: eLife Vol. 4 (2015) Nr. 8, pp. e05397
ISSN: 2050-084XOnline Full Text: dx.doi.org/ (Open Access) -
The benzylperoxyl radical as a source of hydroxyl and phenyl radicalsIn: Chemistry: A European Journal Vol. 20 (2014) Nr. 40, pp. 12917 - 12923
ISSN: 1521-3765; 0947-6539Online Full Text: dx.doi.org/ -
The highly reactive benzhydryl cation isolated and stabilized in water iceIn: Journal of the American Chemical Society Vol. 136 (2014) Nr. 44, pp. 15625 - 15630
ISSN: 1520-5126; 0002-7863Online Full Text: dx.doi.org/ -
Predicted incorporation of non-native substrates by a polyketide synthase yields bioactive natural product derivativesIn: ChemBioChem Vol. 15 (2014) Nr. 13, pp. 1991 - 1997
ISSN: 1439-7633; 1439-4227Online Full Text: dx.doi.org/ -
Photo-stability of peptide-bond aggregates: N-methylformamide dimersIn: Physical Chemistry, Chemical Physics Vol. 16 (2014) Nr. 35, pp. 18877 - 18887
ISSN: 1463-9076; 1463-9084Online Full Text: dx.doi.org/ -
Biosynthesis with fluorineIn: ChemBioChem Vol. 15 (2014) Nr. 4, pp. 495 - 497
ISSN: 1439-7633; 1439-4227Online Full Text: dx.doi.org/ -
Solvent-induced conformational changes in cyclic peptides : A vibrational circular dichroism studyIn: Physical Chemistry, Chemical Physics Vol. 16 (2014) Nr. 12, pp. 5627 - 5633
ISSN: 1463-9076; 1463-9084Online Full Text: dx.doi.org/ -
Molecular tweezers modulate 14-3-3 protein–protein interactionsIn: Nature Chemistry Vol. 5 (2013) Nr. 3, pp. 234 - 239
ISSN: 1755-4349; 1755-4330Online Full Text: dx.doi.org/ -
Competition between H···π and H···O interactions in furan heterodimersIn: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment & General Theory Vol. 116 (2012) Nr. 23, pp. 5689 - 5697
ISSN: 1089-5639; 1520-5215Online Full Text: dx.doi.org/ -
Ab initio and Matrix Isolation Study of the Acetylene-Furan DimerIn: Chemical Physics Vol. 343 (2008) pp. 168 - 185
ISSN: 0301-0104; 1873-4421