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Publications 2019

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Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions
International journal of molecular sciences 20(1), 18 () [10.3390/ijms20010018] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor–Ligand Complexes
Journal of chemical theory and computation 15(3), 2101–2109 () [10.1021/acs.jctc.9b00040] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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GABA A receptor family: overview on structural characterization
Future medicinal chemistry 11(3), 229 - 245 () [10.4155/fmc-2018-0336]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Orthosteric and benzodiazepine cavities of the α 1 β 2 γ 2 GABA A receptor: insights from experimentally validated in silico methods
Journal of biomolecular structure & dynamics 37(6), 1597 - 1615 () [10.1080/07391102.2018.1462733]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Multiscale simulations on human Frizzled and Taste2 GPCRs
Current opinion in structural biology 55, 8-16 () [10.1016/j.sbi.2019.02.009] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations
Frontiers in molecular biosciences 6, 29 () [10.3389/fmolb.2019.00029] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Characterization of cancer-associated IDH2 mutations that differ in tumorigenicity, chemosensitivity and 2-hydroxyglutarate production
OncoTarget 10(28), 2675-2692 () [10.18632/oncotarget.26848] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Dual binding mode of “bitter sugars” to their human bitter taste receptor target
Scientific reports 9(1), 8437 () [10.1038/s41598-019-44805-z] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
Journal of chemical theory and computation 15(6), 3810 - 3823 () [10.1021/acs.jctc.9b00093]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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A photoswitchable GABA receptor channel blocker
British journal of pharmacology 176(15), 2661-2677 () [10.1111/bph.14689] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16(8), 670 - 673 () [10.1038/s41592-019-0506-8]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS


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