JuLib | Articles & more - {"Jülich Supercomputing Center; JSC"}

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Get full text Published on 2023-01-09. Available in OpenAccess from 2024-01-09. Restricted

6

Journal Article

Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution

Hoang Gia, Linh
2022

Frontiers in cell and developmental biology, 10 (2022) S. 886568

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

7

Journal Article

Aromaticity at position 39 in α‐synuclein: A modulator of amyloid fibril assembly and membrane‐bound conformations

Buratti, Fiamma A.
2022

Protein science, 31 (2022) 7, S. e4360

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OpenAccess

8

Journal Article

An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters

Marjault, Henri-Baptiste
2022

Communications biology, 5 (2022) 1, S. 437

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OpenAccess

9

Journal Article

Molecular Dynamics-Assisted Interpretation of Experimentally Determined Intrinsically Disordered Protein Conformational Components: The Case of Human α-Synuclein

Palomino-Hernandez, Oscar
2022

The journal of physical chemistry / B, 126 (2022) 20, S. 3632 - 3639

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Published on 2022-05-11. Available in OpenAccess from 2023-05-11. Restricted

10

Journal Article

The two redox states of the human NEET proteins’ [2Fe–2S] clusters

Zuo, Ke
2021

Journal of biological inorganic chemistry, 26 (2021) S. 763–774

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OpenAccess

11

Journal Article

Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

Manelfi, Candida
2021

Molecules, 26 (2021) 4, S. 797 -

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OpenAccess

12

Journal Article

Evaluation of 3‐ and 4‐Phenoxybenzamides as Selective Inhibitors of the Mono‐ADP‐Ribosyltransferase PARP10

Korn, Patricia
2021

ChemistryOpen, 10 (2021) 10, S. 939 - 948

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OpenAccess

13

Journal Article

Nintedanib targets KIT D816V neoplastic cells derived from induced pluripotent stem cells of systemic mastocytosis

Toledo, Marcelo A. S.
2021

Blood, 137 (2021) 15, S. 2070 - 2084

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OpenAccess

14

Journal Article

An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADPribosylationhydrolases inhibitors

Rossetti, Giulia
2021

Journal of chemical theory and computation, 17 (2021) 12, S. 7899–7911

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15

Journal Article

Expanding the boundaries of ligand–target modeling by exascale calculations

Bolnykh, Viacheslav
2021

Wiley interdisciplinary reviews / Computational Molecular Science, 11 (2021) 4, S. e1535

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OpenAccess

16

Journal Article

Binding of Androgen- and Estrogen-Like Flavonoids to Their Cognate (Non)Nuclear Receptors: A Comparison by Computational Prediction

D'Arrigo, Giulia
2021

Molecules, 26 (2021) 6, S. 1613 -

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

17

Journal Article

Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen

Kuzikov, Maria
2021

ACS pharmacology & translational science, 4 (2021) 3, S. 1096 - 1110

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OpenAccess

18

Journal Article

Role and Perspective of Molecular Simulation-Based Investigation of RNA–Ligand Interaction: From Small Molecules and Peptides to Photoswitchable RNA Binding

Berdnikova, Daria V.
2021

Molecules, 26 (2021) 11, S. 3384 -

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

19

Journal Article

Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L

Costanzi, Elisa
2021

International journal of molecular sciences, 22 (2021) 21, S. 11779 -

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

20

Journal Article

Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study

Si Chaib, Zeineb
2020

Molecules, 25 (2020) 18, S. 4299 -

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