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1

Abstract

Optimizing biophysical predictor selection for katanin allosteric transitions via metadynamics and machine learning

Kelly, Maria S.
2024

2024

2

Contribution to a book

Fluoride Transport and Inhibition Across CLC Transporters

Fahlke, Christoph
2024

3

Preprint

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

Dmitrieva, Nataliia
2024

bioRxiv beta (2024)

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4

Preprint

Calcium-driven In Silico Inactivation of a Human Olfactory Receptor

Pirona, Lorenza
2024

bioRxiv beta (2024)

OpenAccess

5

Journal Article

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

Dmitrieva, Nataliia
2024

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

6

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

7

Journal Article

Kinetic and structural details of urease inactivation by thiuram disulphides

Mazzei, Luca
2024

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

8

Preprint

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

Malapally, Nitin
2023

OpenAccess

9

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

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10

Journal Article

Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain

van Keulen, Siri C.
2023

Wiley interdisciplinary reviews / Computational Molecular Science, 13 (2023) 1, S. e1623

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11

Talk (non-conference)

Quasi-two-dimensional protein dispersions:From monolayers with competing interactions to a protein-membrane-cytosol model of neuronal signal transduction

Tan, Zihan
2023

12

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

13

Preprint

Machine Learning-based Modeling of Olfactory Receptors in their Inactive State: Human OR51E2 as a Case Study

Alfonso-Prieto, Mercedes
2023

bioRxiv beta (2023)

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14

Journal Article

Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K1

Nicoli, Alessandro
2023

Journal of chemical information and modeling, 63 (2023) 7, S. 2014 - 2029

OpenAccess

15

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

16

Journal Article

Protons at bio-interfaces

Bondar, Ana-Nicoleta
2023

Biochimica et biophysica acta / Biomembranes, 1865 (2023) 4, S. 184139 -

OpenAccess OpenAccess

17

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

18

Journal Article

Graphs of protein-water hydrogen bond networks to dissect structural movies of ion-transfer microbial rhodopsins

Bertalan, Éva
2023

Frontiers in Chemistry, 10 (2023) S. 1075648

OpenAccess

19

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

20

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

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