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Publications 2015

Journal Article
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Structural predictions of neurobiologically relevant G-protein coupled receptors and intrinsically disordered proteins
Archives of biochemistry and biophysics 582, 91–100 (2015) [10.1016/j.abb.2015.03.011]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Molecular Basis for Structural Heterogeneity of an Intrinsically Disordered Protein Bound to a Partner by Combined ESI-IM-MS and Modeling
Journal of the American Society for Mass Spectrometry 26(3), 472 - 481 (2015) [10.1007/s13361-014-1048-z]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Structure and Dynamics of Oligonucleotides in the Gas Phase
Angewandte Chemie / International edition 54(2), 467–471 (2015) [10.1002/anie.201406910]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Copper Binding to the N-Terminally Acetylated, Naturally Occurring Form of Alpha-Synuclein Induces Local Helical Folding
Journal of the American Chemical Society 137(20), 6444 - 6447 (2015) [10.1021/jacs.5b01911]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Adaptation of Extremophilic Proteins with Temperature and Pressure: Evidence from Initiation Factor 6
The journal of physical chemistry / B 119(25), 7860 - 7873 (2015) [10.1021/acs.jpcb.5b02034]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Evidence for a Transient Additional Ligand Binding Site in the TAS2R46 Bitter Taste Receptor
Journal of chemical theory and computation 11(9), 4439 - 4449 (2015) [10.1021/acs.jctc.5b00472]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited)
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Statistical mechanical models for cation selectivity in biological channels
CECAM Workshop: Computational approaches to chemical senses, Meeting locationJülich, Germany, 9 Sep 2015 - 11 Sep 20152015-09-092015-09-11
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Journal Article
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Binding of the Antagonist Caffeine to the Human Adenosine Receptor hA2AR in Nearly Physiological Conditions
PLoS one 10(5), e0126833 (2015) [10.1371/journal.pone.0126833] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation
PLoS one 10(10), e0138679 - (2015) [10.1371/journal.pone.0138679] OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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Molecular View of Ligands Specificity for CAG Repeats in Anti-Huntington Therapy
Journal of chemical theory and computation 11(10), 4911 - 4922 (2015) [10.1021/acs.jctc.5b00208]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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The structural impact of DNA mismatches
Nucleic acids symposium series 43(8), 4309 - 4321 (2015) [10.1093/nar/gkv254]  GO OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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Insight into the Mechanism of Intramolecular Inhibition of the Catalytic Activity of Sirtuin 2 (SIRT2)
PLoS one 10(9), e0139095 - (2015) [10.1371/journal.pone.0139095] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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Rare FLT3 deletion mutants may provide additional treatment options to patients with AML: an approach to individualized medicine
Leukemia 29(12), 2434 - 2438 (2015) [10.1038/leu.2015.131]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Computational metallomics of the anticancer drug cisplatin
Journal of inorganic biochemistry 153, 231 - 238 (2015) [10.1016/j.jinorgbio.2015.10.001]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor
PLoS one 10(8), e0135998 - (2015) [10.1371/journal.pone.0135998] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book
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Characteristics of a σ-Hole and the Nature of a Halogen Bond
Halogen Bonding II / Metrangolo, Pierangelo (Editor) Cham : Springer International Publishing, Topics in Current Chemistry, 359, 1 - 25 (2015) [10.1007/128_2014_606]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition
ACS chemical biology 10(7), 1637 - 1642 (2015) [10.1021/acschembio.5b00151]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Substrate Specificity, Inhibitor Selectivity and Structure-Function Relationships of Aldo-Keto Reductase 1B15: A Novel Human Retinaldehyde Reductase
PLoS one 10(7), e0134506 - (2015) [10.1371/journal.pone.0134506] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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Polar Flattening and the Strength of Halogen Bonding
Journal of chemical theory and computation 11(10), 4727 - 4732 (2015) [10.1021/acs.jctc.5b00687]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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An optimized polyamine moiety boosts the potency of human type II topoisomerase poisons as quantified by comparative analysis centered on the clinical candidate F14512
Chemical communications 51(76), 14310 - 14313 (2015) [10.1039/C5CC05065K]  GO OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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Novel angiogenin mutants with increased cytotoxicity enhance the depletion of pro-inflammatory macrophages and leukemia cells ex vivo
Cancer immunology immunotherapy 64(12), 1575 - 1586 (2015) [10.1007/s00262-015-1763-8]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Rational approach to an antiprion compound with a multiple mechanism of action
Future medicinal chemistry 7(16), 2113 - 2120 (2015) [10.4155/fmc.15.79]  GO BibTeX | EndNote: XML, Text | RIS

Contribution to a book
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Engineered Versions of Granzyme B and Angiogenin Overcome Intrinsic Resistance to Apoptosis Mediated by Human Cytolytic Fusion Proteins
Resistance to Immunotoxins in Cancer Therapy / Verma, Rama Shanker (Editor) ; Cham : Springer International Publishing, 2015, Chapter 8 ; ISSN: 2196-5501=2196-551X ; ISBN: 978-3-319-17274-3=978-3-319-17275-0 ; doi:10.1007/978-3-319-17275-0 Cham : Springer International Publishing, Resistance to Targeted Anti-Cancer Therapeutics, 6, 185 - 219 (2015) [10.1007/978-3-319-17275-0_8] BibTeX | EndNote: XML, Text | RIS


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