JuLib | Articles & more

1

Preprint

Scalability of 3D-DFT by block tensor-matrix multiplication on the JUWELS Cluster

Malapally, Nitin
2023

OpenAccess

2

Preprint

Impact of Phosphorylation on alpha-Synuclein Structural Determinants

Dorn, Anton
2023

bioRxiv beta (2023)

Get full text OpenAccess

3

Journal Article

SPEADI: Accelerated Analysis of IDP-Ion Interactions from MD-Trajectories

de Bruyn, Emile
2023

Biology, 12 (2023) 4, S. 581 -

OpenAccess

4

Journal Article

AI-based identification of therapeutic agents targeting GPCRs: introducing ligand type classifiers and systems biology

Goßen, Jonas
2023

Chemical science, 14 (2023) 32, S. 8651-8661

OpenAccess

5

Journal Article

EphrinA5 regulates cell motility by modulating Snhg15/DNA triplex-dependent targeting of DNMT1 to the Ncam1 promoter

Yildiz, Can Bora
2023

Epigenetics & chromatin, 16 (2023) 1, S. 42

OpenAccess

6

Journal Article

Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET

Zuo, Ke
2023

Journal of chemical information and modeling, 63 (2023) 2, S. 643 - 654

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

7

Journal Article

Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design

Zuo, Ke
2023

Physical chemistry, chemical physics, 25 (2023) 20, S. 13819 - 13824

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

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

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

10

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

OpenAccess

11

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

OpenAccess

12

Journal Article

Small-molecule modulators of TRMT2A decrease PolyQ aggregation and PolyQ-induced cell death

Margreiter, Michael A
2022

Computational and structural biotechnology journal, 20 (2022) S. 443 - 458

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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

OpenAccess

14

Poster

Modelling Ion-Residue Interaction in Implicit Solvation for Intrinsically Disordered Proteins

de Bruyn, Emile
2021

15

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 -

OpenAccess

16

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

OpenAccess

17

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 -

OpenAccess

18

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 -

OpenAccess

19

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 -

OpenAccess

20

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

OpenAccess

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