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1

Journal Article

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

Dmitrieva, Nataliia
2024

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

2

Preprint

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

Dmitrieva, Nataliia
2024

bioRxiv beta (2024)

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3

Preprint

Calcium-driven In Silico Inactivation of a Human Olfactory Receptor

Pirona, Lorenza
2024

bioRxiv beta (2024)

OpenAccess

4

Contribution to a book

Fluoride Transport and Inhibition Across CLC Transporters

Fahlke, Christoph
2024

5

Journal Article

Kinetic and structural details of urease inactivation by thiuram disulphides

Mazzei, Luca
2024

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

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

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

Journal Article

Protons at bio-interfaces

Bondar, Ana-Nicoleta
2023

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

OpenAccess OpenAccess

9

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

10

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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11

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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12

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

13

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

14

Journal Article

A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar

Bonati, Luigi
2023

The journal of chemical physics, 159 (2023) 1, S. 014801

Published on 2023-07-06. Available in OpenAccess from 2024-07-06. Restricted

15

Journal Article

Substrate-Assisted Mechanism for the Degradation of N -Glycans by a Gut Bacterial Mannoside Phosphorylase

Alfonso-Prieto, Mercedes
2023

ACS catalysis, 13 (2023) S. 4283 - 4289

Published on 2023-03-14. Available in OpenAccess from 2024-03-14.

16

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

17

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

18

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

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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