http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sánchez-López, C. ; Rossetti, G. ; Quintanar, L. (Corresponding author) ; Carloni, P. (Corresponding author)
Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions
International journal of molecular sciences 20(1), 18 (2019) [10.3390/ijms20010018]2019   Files  Fulltext 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 (2019) [10.1021/acs.jctc.9b00040]2019   Files  Fulltext 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 (2019) [10.4155/fmc-2018-0336]2019   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 (2019) [10.1080/07391102.2018.1462733]2019   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 (2019) [10.1016/j.sbi.2019.02.009]2019   Files  Fulltext 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 (2019) [10.3389/fmolb.2019.00029]2019   Files  Fulltext 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 (2019) [10.18632/oncotarget.26848]2019   Files  Fulltext 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 (2019) [10.1038/s41598-019-44805-z]2019   Files  Fulltext 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 (2019) [10.1021/acs.jctc.9b00093]2019   Files BibTeX | EndNote: XML, Text | RIS

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A photoswitchable GABA receptor channel blocker
British journal of pharmacology 176(15), 2661-2677 (2019) [10.1111/bph.14689]2019   Files  Fulltext 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 (2019) [10.1038/s41592-019-0506-8]2019   Files BibTeX | EndNote: XML, Text | RIS

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Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations
Journal of chemical theory and computation 15(5), 3354 - 3361 (2019) [10.1021/acs.jctc.9b00118]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics
The journal of physical chemistry letters 10(12), 3495 - 3499 (2019) [10.1021/acs.jpclett.9b01183]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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High-throughput screening discovers antifibrotic properties of haloperidol by hindering myofibroblast activation
JCI insight 4(8), e123987 (2019) [10.1172/jci.insight.123987]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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RhoA regulates translation of the Nogo-A decoy SPARC in white matter-invading glioblastomas
Acta neuropathologica 138(2), 275 - 293 (2019) [10.1007/s00401-019-02021-z]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Investigating targets for neuropharmacological intervention by molecular dynamics simulations
Biochemical Society transactions 47(3), 909 - 918 (2019) [10.1042/BST20190048]2019 BibTeX | EndNote: XML, Text | RIS

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Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals
PLoS Computational Biology 15(10), e1007382 - (2019) [10.1371/journal.pcbi.1007382]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
Journal of chemical theory and computation 15(10), 5601 - 5613 (2019) [10.1021/acs.jctc.9b00424]2019   Files BibTeX | EndNote: XML, Text | RIS

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Post-Translational Regulation of CYP450s Metabolism As Revealed by All-Atoms Simulations of the Aromatase Enzyme
Journal of chemical information and modeling 59(6), 2930 - 2940 (2019) [10.1021/acs.jcim.9b00157]2019   Files BibTeX | EndNote: XML, Text | RIS