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

1

Journal Article

MiMiC: Multiscale Modeling in Computational Chemistry

Bolnykh, Viacheslav
2020

Frontiers in molecular biosciences, 7 (2020) S. 45

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

2

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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3

Journal Article

Accuracy of Molecular Simulation-Based Predictions of k off Values: A Metadynamics Study

Capelli, Riccardo
2020

The journal of physical chemistry letters, 11 (2020) 15, S. 6373 - 6381

“...Theory, modelling and simulation...”
Get full text Get full text Published on 2020-07-16. Available in OpenAccess from 2021-07-16. Published on 2020-07-16. Available in OpenAccess from 2021-07-16.

4

Journal Article

The balancing act of NEET proteins: Iron, ROS, calcium and metabolism

Nechushtai, Rachel
2020

Biochimica et biophysica acta / Molecular cell research Molecular cell research, 1867 (2020) 11, S. 118805 -

“...Theory, modelling and simulation...”
Published on 2020-08-01. Available in OpenAccess from 2021-08-01.

5

Journal Article

Molecular Basis of CLC Antiporter Inhibition by Fluoride

Chiariello, Maria Gabriella
2020

Journal of the American Chemical Society, 142 (2020) 16, S. 7254 - 7258

“...Theory, modelling and simulation...”
Published on 2020-04-01. Available in OpenAccess from 2021-04-01. Published on 2020-04-01. Available in OpenAccess from 2021-04-01.

6

Journal Article

In silico/in vitro screening and hit evaluation identified new phenothiazine anti-prion derivatives

Zaccagnini, Ludovica
2020

European Journal of Medicinal Chemistry European journal of medicinal chemistry, 196 196 (2020 2020) S. 112295 112295

“...Theory, modelling and simulation...”
Published on 2020-04-08. Available in OpenAccess from 2022-04-08.

7

Journal Article

Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960

Maggi, L.
2020

Scientific reports, 10 (2020) 1, S. 3037

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

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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9

Preprint

Spinocerebellar ataxia type 14: refining clinico-genetic diagnosis in a rare adult-onset disorder

Schmitz-Hübsch, T.
2020

Annals of Clinical and Translational Neurology (2020)

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

10

Conference Presentation

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

Alfonso-Prieto, Mercedes
2020

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

11

Journal Article

Biomolecular Simulation: A Perspective from High Performance Computing

Bolnykh, Viacheslav
2020

Israel journal of chemistry, 60 (2020) 7, S. 694 - 704

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

12

Journal Article

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

13

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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14

Journal Article

Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations

Alfonso-Prieto, Mercedes
2019

Frontiers in molecular biosciences, 6 (2019) S. 29

“...Theory, modelling and simulation...”
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15

Journal Article

Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions

Sánchez-López, Carolina
2019

International journal of molecular sciences, 20 (2019) 1, S. 18

“...Theory, modelling and simulation...”
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16

Journal Article

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Bolnykh, Viacheslav
2019

Journal of chemical theory and computation, 15 (2019) 10, S. 5601 - 5613

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

17

Journal Article

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Olsen, Jógvan Magnus Haugaard
2019

Journal of chemical theory and computation, 15 (2019) 6, S. 3810 - 3823

“...Theory, modelling and simulation...”
Restricted Restricted Published on 2019-04-18. Available in OpenAccess from 2020-04-18. Published on 2019-04-18. Available in OpenAccess from 2020-04-18.