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1

Preprint

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

Dmitrieva, Nataliia
2024

bioRxiv beta (2024)

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2

Preprint

Calcium-driven In Silico Inactivation of a Human Olfactory Receptor

Pirona, Lorenza
2024

bioRxiv beta (2024)

OpenAccess

3

Journal Article

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

Dmitrieva, Nataliia
2024

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

4

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

5

Contribution to a book

Fluoride Transport and Inhibition Across CLC Transporters

Fahlke, Christoph
2024

6

Journal Article

Kinetic and structural details of urease inactivation by thiuram disulphides

Mazzei, Luca
2024

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

7

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

8

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

9

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

10

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

11

Journal Article

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

Alfonso-Prieto, Mercedes
2023

Journal of chemical information and modeling, 63 (2023) 10, S. 2911 - 2917

OpenAccess

12

Journal Article

Structural Space of the Duffy Antigen/Receptor for Chemokines’ Intrinsically Disordered Ectodomain 1 Explored by Temperature Replica-Exchange Molecular Dynamics Simulations

Kranjc Pietrucci, Agata
2023

International journal of molecular sciences, 24 (2023) 17, S. 13280 -

OpenAccess

13

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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14

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

15

Journal Article

Protons at bio-interfaces

Bondar, Ana-Nicoleta
2023

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

OpenAccess OpenAccess

16

Preprint

Impact of Phosphorylation on alpha-Synuclein Structural Determinants

Dorn, Anton
2023

bioRxiv beta (2023)

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17

Journal Article

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

de Bruyn, Emile
2023

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

OpenAccess

18

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)

Get full text OpenAccess

19

Journal Article

A Proteorhodopsin-Related Photosensor Expands the Repertoire of Structural Motifs Employed by Sensory Rhodopsins

Saliminasab, Maryam
2023

The journal of physical chemistry / B, 127 (2023) 37, S. 7872 - 7886

20

Journal Article

Fentanyl and the Fluorinated Fentanyl Derivative NFEPP Elicit Distinct Hydrogen-Bond Dynamics of the Opioid Receptor

Lešnik, Samo
2023

Journal of chemical information and modeling, 63 (2023) 15, S. 4732 - 4748

OpenAccess

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