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1

Journal Article

Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease

Albani, Simone
2024

Journal of chemical information and modeling, 64 (2024) 3, S. 892–904

OpenAccess

2

Journal Article

Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR

Joseph, Benjamin Philipp
2023

International journal of molecular sciences, 24 (2023) 17, S. 13127 -

OpenAccess

3

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

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

Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail

Paulikat, Mirko
2023

Journal of chemical information and modeling, 63 (2023) 22, S. 7124 - 7132

OpenAccess

6

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

7

Preprint

Impact of Phosphorylation on alpha-Synuclein Structural Determinants

Dorn, Anton
2023

bioRxiv beta (2023)

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8

Journal Article

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

de Bruyn, Emile
2023

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

OpenAccess

9

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

10

Journal Article

Sodium channels and local anesthetics – old friends with new perspectives

Körner, Jannis
2022

Frontiers in pharmacology, 13 (2022) S. 837088

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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

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

13

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

14

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

15

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

16

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

17

Journal Article

The Interplay of Cholesterol and Ligand Binding in hTSPO from Classical Molecular Dynamics Simulations

Lai, Hien T. T.
2021

Molecules, 26 (2021) 5, S. 1250 -

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18

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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19

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

OpenAccess

20

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

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