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Computational Biomedicine; IAS-5

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Journal Article 71 Contribution to a book 4 Preprint 3 Conference Presentation 2 Contribution to a conference proceedings 2 Book 1 Poster 1 more ... less ...

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Journal Article

Copper Binding to the N-Terminally Acetylated, Naturally Occurring Form of Alpha-Synuclein Induces Local Helical Folding

Miotto, Marco C.
2015

Journal of the American Chemical Society, 137 (2015) 20, S. 6444 - 6447

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 62

Journal Article

Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation

Finnerty, Justin John
2015

PLoS one, 10 (2015) 10, S. e0138679 -

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 63

Conference Presentation

Statistical mechanical models for cation selectivity in biological channels

Finnerty, Justin
2015

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Journal Article

Binding of the Antagonist Caffeine to the Human Adenosine Receptor hA2AR in Nearly Physiological Conditions

Cao, Ruyin
2015

PLoS one, 10 (2015) 5, S. e0126833

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Journal Article

Molecular Basis for Structural Heterogeneity of an Intrinsically Disordered Protein Bound to a Partner by Combined ESI-IM-MS and Modeling

D’Urzo, Annalisa
2015

Journal of the American Society for Mass Spectrometry, 26 (2015) 3, S. 472 - 481

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Journal Article

Computational metallomics of the anticancer drug cisplatin

Calandrini, Vania
2015

Journal of inorganic biochemistry, 153 (2015) S. 231 - 238

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 67

Journal Article

Rare FLT3 deletion mutants may provide additional treatment options to patients with AML: an approach to individualized medicine

Chatain, N.
2015

Leukemia, 29 (2015) 12, S. 2434 - 2438

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 68

Journal Article

Insight into the Mechanism of Intramolecular Inhibition of the Catalytic Activity of Sirtuin 2 (SIRT2)

Li, Jinyu
2015

PLoS one, 10 (2015) 9, S. e0139095 -

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 69

Journal Article

The structural impact of DNA mismatches

Rossetti, G.
2015

Nucleic acids symposium series, 43 (2015) 8, S. 4309 - 4321

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 70

Journal Article

Molecular View of Ligands Specificity for CAG Repeats in Anti-Huntington Therapy

Bochicchio, Anna
2015

Journal of chemical theory and computation, 11 (2015) 10, S. 4911 - 4922

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 71

Journal Article

Molecular Recognition of Platinated DNA from Chromosomal HMGB1

Nguyen, Trung Hai
2014

Journal of chemical theory and computation, 10 (2014) 8, S. 3578 - 3584

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 72

Journal Article

Molecular Dynamics Simulations Identify Time Scale of Conformational Changes Responsible for Conformational Selection in Molecular Recognition of HIV-1 Transactivation Responsive R...

Musiani, Francesco
2014

Journal of the American Chemical Society, 136 (2014) 44, S. 15631 - 15637

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Contribution to a conference proceedings

Computer–aided design of ligands targeting RNA polyCAG expansion tracts in Huntington’s disease

Bochicchio, Anna
2014

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 74

Conference Presentation

Ion Selectivity in Voltage-gated Biological Ion Channels

Finnerty, J. J.
2014

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 75

Journal Article

HIV-1 Integrase Binding to its Cellular Partners: A Perspective from Computational Biology

Quy, Vo
2014

Current pharmaceutical design, 20 (2014) 21, S. 3412 - 3421

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 76

Contribution to a book

Chemosensorial G-proteins-Coupled Receptors: A Perspective from Computational Methods

Musiani, Francesco
2014

2014

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 77

Journal Article

Developing predictive rules for coordination geometry from visible circular dichroism of Copper(II) and Nickel(II) ions in histidine and amide main-chain complexes

Stanyon, Helen F.
2014

The @FEBS journal, 281 (2014) 17, S. 3945 - 3954

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 78

Journal Article

Computational Studies on the Prion Protein

Rossetti, G.
2013

Current topics in medicinal chemistry, 13 (2013) 19, S. 2419 - 2431

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Select result number 79

Journal Article

Ligand Binding on Intrinsic Disordered Proteins: Focus on Human Alpha-Synuclein

Rossetti, Giulia
2013

Biophysical journal, 104 (2013) 2, S. 379a

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Journal Article

A Molecular Dynamics Simulation-Based Interpretation of Nuclear Magnetic Resonance Multidimensional Heteronuclear Spectra of α-Synuclein·Dopamine Adducts

Dibenedetto, Domenica
2013

Biochemistry, 52 (2013) 38, S. 6672 - 6683

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Publications database 84 Open Access 53

Journal Article 71 Contribution to a book 4 Preprint 3 Conference Presentation 2 Contribution to a conference proceedings 2 Book 1 more ... Poster 1 see all ... less ...

Rossetti, Giulia 79 Carloni, Paolo 59 Li, Jinyu 9 Giorgetti, Alejandro 8 Lüscher, Bernhard 8 Musiani, Francesco 5 more ... Nechushtai, Rachel 5 Zuo, Ke 5 Bauer, Andreas 4 Capelli, Riccardo 4 Chatain, Nicolas 4 Fernández, Claudio O. 4 Grandori, Rita 4 Guareschi, Riccardo 4 Koschmieder, Steffen 4 Verheugd, Patricia 4 Zimmermann, Olav 4 Albani, Simone 3 Arnesano, Fabio 3 Bochicchio, Anna 3 Bolm, Carsten 3 Bütepage, Mareike 3 Calandrini, Vania 3 Cao, Ruyin 3 Eckei, Laura 3 Giabbai, Barbara 3 Giacca, Mauro 3 Gossen, Jonas 3 Krieg, Sarah 3 Maggi, Luca 3 see all ... less ...

Computational Science and Mathematical Methods 61 Theory, modelling and simulation 21 Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups 19 (Dys-)function and Plasticity 14 Molecular Information Processing in Cellular Systems 10 Brain Dysfunction and Plasticity 6 more ... Connectivity and Activity 6 Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) 3 Neuroimaging 3 Supercomputing and Modelling for the Human Brain 3 Decoding Brain Organization and Dysfunction 2 FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon - 2 Molecular and Cellular Information Processing 2 Towards the design of allosteric ligands binding to the human muscarinic receptor M2 2 Condensed Matter and Molecular Building Blocks 1 Cross-Domain Algorithms, Tools, Methods Labs (ATMLs) and Research Groups 1 Doktorand ohne besondere Förderung 1 Establishing pipelines for machine learning and molecular simulation-based prediction of lncRNA-DNA-protein interactions 1 Exploring the conformational properties of alpha-synuclein variants: an enhanced sampling study 1 GRK 2416: MultiSenses-MultiScales: Neue Ansätze zur Aufklärung neuronaler multisensorischer Integration 1 Multilevel Brain Organization and Variability 1 Neuroscientific Data Analytics and AI 1 Predicting the apo-structure of a NEET protein involved in health and disease 1 Scientific Computing 1 SimLab Neuroscience 1 Supercomputer Facility 1 Supercomputing & Big Data Facilities 1 ohne Topic 1 see all ... less ...

Computational Biomedicine; IAS-5 Jülich Supercomputing Center; JSC 84 Computational Biomedicine; INM-9 72 GRS; GRS 10 JARA - HPC; JARA-HPC 8 Jara-Institut Quantum Information; INM-11 4 more ... Molekulare Organisation des Gehirns; INM-2 4 Nuklearchemie; INM-5 3 German Research School for Simulation Sciences; GRS; GRS Aachen 1 JARA-BRAIN; JARA-BRAIN 1 John von Neumann - Institut für Computing; NIC 1 Physik der Medizinischen Bildgebung; INM-4 1 see all ... less ...

2015 13 2017 11 2021 10 2018 8 2020 8 2023 7 more ... 2014 5 2016 5 2019 5 2022 5 2012 3 2013 1 see all ... less ...

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