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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

Transport mechanisms of DgoT—a bacterial homolog of organic anion transporters

Dmitrieva, Nataliia
2024

Biophysical journal, 123 (2024) 3, S. 116a -

3

Preprint

Transport mechanism of DgoT, a bacterial homolog of SLC17 organic anion transporters

Dmitrieva, Nataliia
2024

bioRxiv beta (2024)

Get full text OpenAccess

4

Journal Article

Kinetic and structural details of urease inactivation by thiuram disulphides

Mazzei, Luca
2024

Journal of inorganic biochemistry, 250 (2024) S. 112398 -

5

Contribution to a book

Fluoride Transport and Inhibition Across CLC Transporters

Fahlke, Christoph
2024

6

Journal Article

Exploring the transport cycle of DgoT, a bacterial homolog of human vesicular glutamate transporters

Dmitrieva, Nataliia
2023

Biophysical journal, 122 (2023) 3, S. 231a -

OpenAccess

7

Journal Article

Modelling eNvironment for Isoforms (MoNvIso): A general platform to predict structural determinants of protein isoforms in genetic diseases

Oliva, Francesco
2023

Frontiers in Chemistry, 10 (2023) S. 1059593

OpenAccess

8

Preprint

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

Malapally, Nitin
2023

OpenAccess

9

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

10

Journal Article

Molecular determinants of acrylamide neurotoxicity through covalent docking

Mueller, Nicolas Pierre Friedrich
2023

Frontiers in pharmacology, 14 (2023) S. 1125871

OpenAccess

11

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

12

Journal Article

Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

Raghavan, Bharath
2023

Journal of chemical information and modeling, 63 (2023) 12, S. 3647 - 3658

OpenAccess

13

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

14

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

15

Journal Article

Fluoride permeation mechanism of the Fluc channel in liposomes revealed by solid-state NMR

Zhang, Jin
2023

Science advances, 9 (2023) 34, S. eadg9709

OpenAccess

16

Preprint

Impact of Phosphorylation on alpha-Synuclein Structural Determinants

Dorn, Anton
2023

bioRxiv beta (2023)

Get full text OpenAccess

17

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

18

Journal Article

Free energies at QM accuracy from force fields via multimap targeted estimation

Rizzi, Andrea
2023

Proceedings of the National Academy of Sciences of the United States of America, 120 (2023) 40, S. e2304308120

OpenAccess

19

Journal Article

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations

Raghavan, Bharath
2023

Journal of chemical information and modeling, 63 (2023) 5, S. 1406 - 1412

OpenAccess Get full text Restricted

20

Journal Article

Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel

Schackert, Florian Karl
2023

Journal of chemical information and modeling, 63 (2023) 4, S. 1293 - 1300

OpenAccess Restricted

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