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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

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

3

Journal Article

pyGOMoDo: GPCRs modeling and docking with python

Ribeiro, Rui P
2023

Bioinformatics, 39 (2023) 5, S. btad294

OpenAccess

4

Journal Article

Protons at bio-interfaces

Bondar, Ana-Nicoleta
2023

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

OpenAccess OpenAccess

5

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

6

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

7

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

8

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

9

Journal Article

Molecular determinants of acrylamide neurotoxicity through covalent docking

Mueller, Nicolas Pierre Friedrich
2023

Frontiers in pharmacology, 14 (2023) S. 1125871

OpenAccess

10

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

11

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

12

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

13

Journal Article

Graph-Based Analyses of Dynamic Water-Mediated Hydrogen-Bond Networks in Phosphatidylserine: Cholesterol Membranes

Jain, Honey
2023

Biomolecules, 13 (2023) 8, S. 1238 -

OpenAccess

14

Journal Article

Protons taken hostage: Dynamic H-bond networks of the pH-sensing GPR68

Kapur, Bhav
2023

Computational and structural biotechnology journal, 21 (2023) S. 4370 - 4384

OpenAccess

15

Journal Article

Structures of channelrhodopsin paralogs in peptidiscs explain their contrasting K+ and Na+ selectivities

Morizumi, Takefumi
2023

Nature Communications, 14 (2023) 1, S. 4365

OpenAccess

16

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

17

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

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

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

20

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

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