JuLib | Articles & more - {"Theory, modelling and simulation"}

1

Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-based Hybrid Molecular Mechanics/Coarse-Grained Approach

Schneider, Jakob
2020

Journal of chemical information and modeling, 60 (2020) 10, S. 5103–5116

“...Theory, modelling and simulation...”
Get full text Published on 2020-07-31. Available in OpenAccess from 2021-07-31. Restricted Published on 2020-07-31. Available in OpenAccess from 2021-07-31. Restricted

2

Conference Presentation

S14- A computational view on coffee perception: modeling and simulations of chemosensory receptors

Alfonso-Prieto, Mercedes
2020

“...Theory, modelling and simulation...”

3

Journal Article

Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study

Si Chaib, Zeineb
2020

Molecules, 25 (2020) 18, S. 4299 -

“...Theory, modelling and simulation...”
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4

Journal Article

Hybrid MM/CG Webserver: Automatic Set Up of Molecular Mechanics/Coarse-Grained Simulations for Human G Protein-Coupled Receptor/Ligand Complexes

Schneider, Jakob
2020

Frontiers in molecular biosciences, 7 (2020) S. 576689

“...Theory, modelling and simulation...”
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5

Journal Article

CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations

Marchetto, Alessandro
2020

Molecules, 25 (2020) 24, S. 5934 -

“...Theory, modelling and simulation...”
OpenAccess

6

Journal Article

A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IG...

Guaitoli, Valentina
2020

Journal of molecular modeling, 26 (2020) 8, S. 222

“...Theory, modelling and simulation...”

7

Journal Article

Coevolutionary Data-based Interaction Networks Approach Highlighting Key Residues across Protein Families: the Case of the G-protein Coupled Receptors

Baldessari, Filippo
2020

Computational and structural biotechnology journal, 18 (2020) S. 1153-1159

“...Theory, modelling and simulation...”
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8

Journal Article

Orthosteric and benzodiazepine cavities of the α 1 β 2 γ 2 GABA A receptor: insights from experimentally validated in silico methods

Amundarain, María Julia
2019

Journal of biomolecular structure & dynamics, 37 (2019) 6, S. 1597 - 1615

“...Theory, modelling and simulation...”

9

Journal Article

GABA A receptor family: overview on structural characterization

Amundarain, María Julia
2019

Future medicinal chemistry, 11 (2019) 3, S. 229 - 245

“...Theory, modelling and simulation...”

10

Journal Article

Multiscale simulations on human Frizzled and Taste2 GPCRs

Alfonso-Prieto, Mercedes
2019

Current opinion in structural biology, 55 (2019) S. 8-16

“...Theory, modelling and simulation...”
OpenAccess

11

Journal Article

Dual binding mode of “bitter sugars” to their human bitter taste receptor target

Fierro, Fabrizio
2019

Scientific reports, 9 (2019) 1, S. 8437

“...Theory, modelling and simulation...”
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12

Journal Article

Predicting ligand binding poses for low-resolution membrane protein models: Perspectives from multiscale simulations

Schneider, Jakob
2018

Biochemical and biophysical research communications, 498 (2018) 2, S. 366 - 374

“...Theory, modelling and simulation...”
Restricted Published on 2018-02-02. Available in OpenAccess from 2019-02-02. Restricted

13

Journal Article

Allosteric sodium binding cavity in GPR3: a novel player in modulation of Aβ production

Capaldi, Stefano
2018

Scientific reports, 8 (2018) 1, S. 11102

“...Theory, modelling and simulation...”
OpenAccess OpenAccess

14

Journal Article

Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme

Tarenzi, Thomas
2017

Journal of chemical theory and computation, 13 (2017) 11, S. 5647–5657

“...Theory, modelling and simulation...”
OpenAccess OpenAccess

15

Journal Article

Agonist Binding to Chemosensory Receptors: A Systematic Bioinformatics Analysis

Fierro, Fabrizio
2017

Frontiers in molecular biosciences, 4 (2017) S. 63

“...Theory, modelling and simulation...”
OpenAccess OpenAccess

16

Journal Article

Multi-scale simulations of membrane proteins: The case of bitter taste receptors

Suku, Eda
2017

Journal of science, 2 (2017) 1, S. 15 - 21

“...Theory, modelling and simulation...”
OpenAccess OpenAccess

17

Journal Article

Unifying view of mechanical and functional hotspots across class A GPCRs

Ponzoni, Luca
2017

PLoS Computational Biology, 13 (2017) 2, S. e1005381 -

“...Theory, modelling and simulation...”
OpenAccess OpenAccess

18

Journal Article

Structural predictions of neurobiologically relevant G-protein coupled receptors and intrinsically disordered proteins

Rossetti, Giulia
2015

Archives of biochemistry and biophysics, 582 (2015) S. 91–100

“...Theory, modelling and simulation...”

19

Journal Article

Evidence for a Transient Additional Ligand Binding Site in the TAS2R46 Bitter Taste Receptor

Sandal, Massimo
2015

Journal of chemical theory and computation, 11 (2015) 9, S. 4439 - 4449

“...Theory, modelling and simulation...”

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