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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

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

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

5

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

6

Journal Article

Molecular determinants of acrylamide neurotoxicity through covalent docking

Mueller, Nicolas Pierre Friedrich
2023

Frontiers in pharmacology, 14 (2023) S. 1125871

OpenAccess

7

Journal Article

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

de Bruyn, Emile
2023

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

OpenAccess

8

Preprint

Impact of Phosphorylation on alpha-Synuclein Structural Determinants

Dorn, Anton
2023

bioRxiv beta (2023)

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9

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

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

Preprint

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

Malapally, Nitin
2023

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

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

14

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.

15

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

16

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

17

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

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

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

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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