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Publications 2014

Journal Article
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Developing predictive rules for coordination geometry from visible circular dichroism of Copper(II) and Nickel(II) ions in histidine and amide main-chain complexes
The FEBS journal 281(17), 3945 - 3954 (2014) [10.1111/febs.12934]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Molecular Dynamics Simulations Identify Time Scale of Conformational Changes Responsible for Conformational Selection in Molecular Recognition of HIV-1 Transactivation Responsive RNA
Journal of the American Chemical Society 136(44), 15631 - 15637 (2014) [10.1021/ja507812v]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Molecular Recognition of Platinated DNA from Chromosomal HMGB1
Journal of chemical theory and computation 10(8), 3578 - 3584 (2014) [10.1021/ct500402e]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Contribution to a book
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Chemosensorial G-proteins-Coupled Receptors: A Perspective from Computational Methods
Protein Conformational Dynamics Cham : Springer International Publishing, Advances in Experimental Medicine and Biology, 805, 441 - 457 (2014) [10.1007/978-3-319-02970-2_18] BibTeX | EndNote: XML, Text | RIS

Journal Article
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HIV-1 Integrase Binding to its Cellular Partners: A Perspective from Computational Biology
Current pharmaceutical design 20(21), 3412 - 3421 (2014) [10.2174/13816128113199990631]  GO BibTeX | EndNote: XML, Text | RIS

Journal Article
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Hydration of chloride anions in the NanC Porin from Escherichia coli: A comparative study by QM/MM and MD simulations
The journal of chemical physics 141(22), 22D521 - (2014) [10.1063/1.4901111]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Platination of the copper transporter ATP7A involved in anticancer drug resistance
Dalton transactions 43(31), 12085 - (2014) [10.1039/C4DT01339E]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Trapping acrylamide by a Michael addition: A computational study of the reaction between acrylamide and niacin
International journal of quantum chemistry 114(9), 553 - 559 (2014) [10.1002/qua.24610]  GO BibTeX | EndNote: XML, Text | RIS

Journal Article
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Statistical analysis of σ-holes: a novel complementary view on halogen bonding
Physical chemistry, chemical physics 16(36), 19111 - (2014) [10.1039/C4CP02621G]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole
Physical chemistry, chemical physics 16(21), 9987 - (2014) [10.1039/c3cp55188a]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Mesencephalic dopaminergic neurons express a repertoire of olfactory receptors and respond to odorant-like molecules
BMC genomics 15(1), 729 - (2014) [10.1186/1471-2164-15-729] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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Structural Biology of Cisplatin Complexes with Cellular Targets: The Adduct with Human Copper Chaperone Atox1 in Aqueous Solution
Chemistry - a European journal 20(37), 11719 - 11725 (2014) [10.1002/chem.201402834]  GO BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings
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Computer–aided design of ligands targeting RNA polyCAG expansion tracts in Huntington’s disease
International Prion Congress, Prion 2014, Meeting locationTriest, Italy, 27 May 2014 - 30 May 20142014-05-272014-05-30
Austin, Tex. : Landes Bioscience, 117 pp. (2014) BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other)
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Ion Selectivity in Voltage-gated Biological Ion Channels
PAM SoftComp Topical Workshop: Proteins & Nanoparticles Membranes 2014, Meeting locationJülich, Germany, 19 Oct 2014 - 22 Oct 20142014-10-192014-10-22
OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS


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