JuLib | Articles & more - {"chemical information"}

1

Preprint

Calcium-driven In Silico Inactivation of a Human Olfactory Receptor

Pirona, Lorenza
2024

bioRxiv beta (2024)

OpenAccess

2

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

3

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

4

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

5

Conference Presentation

Studying Electrochemistry using Liquid Phase TEM

Basak, Shibabrata
2023

6

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

7

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

8

Journal Article

LISTER: Semiautomatic Metadata Extraction from Annotated Experiment Documentation in eLabFTW

Musyaffa, Fathoni A.
2023

Journal of chemical information and modeling, 63 (2023) 20, S. 6224 - 6238

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9

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

10

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

11

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

12

Journal Article

AmberTools

Case, David A.
2023

Journal of chemical information and modeling, 63 (2023) 20, S. 6183 - 6191

OpenAccess OpenAccess

13

Journal Article

Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions

El Harrar, Till
2023

Journal of chemical information and modeling, 63 (NA) 1, S. 281–298

Get full text OpenAccess

14

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

15

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

16

Journal Article

Interface Sensitivity in Electron/Ion Yield X-ray Absorption Spectroscopy: The TiO2–H2O Interface

van Spronsen, Matthijs A.
2021

The journal of physical chemistry letters, 12 (2021) 41, S. 10212 - 10217

OpenAccess Restricted

17

Journal Article

Promiscuous Esterases Counterintuitively Are Less Flexible than Specific Ones

Nutschel, Christina
2021

Journal of chemical information and modeling, 61 (2021) 5, S. 2383 - 2395

Get full text Published on 2021-05-05. Available in OpenAccess from 2022-05-05.

18

Journal Article

F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism

Becker, Daniel
2021

Journal of chemical information and modeling, 61 (2021) 8, S. 4023–4030

Published on 2021-08-09. Available in OpenAccess from 2022-08-09.

19

Journal Article

Signal Origin of Electrochemical Strain Microscopy and Link to Local Chemical Distribution in Solid State Electrolytes

Schön, Nino
2021

Small methods, 5 (2021) 5, S. 2001279 -

OpenAccess

20

Journal Article

C-Graphs Tool with Graphical User Interface to Dissect Conserved Hydrogen-Bond Networks: Applications to Visual Rhodopsins

Bertalan, Éva
2021

Journal of chemical information and modeling, 61 (2021) 11, S. 5692 - 5707

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