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

1

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

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

2

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

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

3

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

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Get full text Published on 2023-01-09. Available in OpenAccess from 2024-01-09. Restricted

4

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

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

5

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

6

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

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

7

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

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2022-05-11. Available in OpenAccess from 2023-05-11. Restricted

8

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

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Get full text OpenAccess

9

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

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

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

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

11

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

12

Journal Article

In silico/in vitro screening and hit evaluation identified new phenothiazine anti-prion derivatives

Zaccagnini, Ludovica
2020

European Journal of Medicinal Chemistry European journal of medicinal chemistry, 196 196 (2020 2020) S. 112295 112295

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2020-04-08. Available in OpenAccess from 2022-04-08.

13

Journal Article

Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960

Maggi, L.
2020

Scientific reports, 10 (2020) 1, S. 3037

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
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14

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 -

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Get full text Get full text OpenAccess OpenAccess

15

Journal Article

Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly

Palomino, Oscar
2020

International journal of molecular sciences, 21 (2020) 14, S. 5061 -

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
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16

Journal Article

Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions

Sánchez-López, Carolina
2019

International journal of molecular sciences, 20 (2019) 1, S. 18

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
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17

Journal Article

High-throughput screening discovers antifibrotic properties of haloperidol by hindering myofibroblast activation

Rehman, Michael
2019

JCI insight, 4 (2019) 8, S. e123987

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

18

Journal Article

Investigating targets for neuropharmacological intervention by molecular dynamics simulations

Rossetti, Giulia
2019

Biochemical Society transactions, 47 (2019) 3, S. 909 - 918

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

19

Journal Article

Effect of in vivo post-translational modifications of the HMGB1 protein upon binding to platinated DNA: a molecular simulation study

Lyu, , Wenping
2018

Nucleic acids symposium series, 46 (2018) 22, S. 11687 - 11697

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
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20

Journal Article

Structural Prediction of the Dimeric Form of the Mammalian Translocator Membrane Protein TSPO: A Key Target for Brain Diagnostics

Zeng, Juan
2018

International journal of molecular sciences, 19 (2018) 9, S. 2588 -

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

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