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

“...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.

7

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.

8

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.

9

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.

10

Journal Article

MiMiC: Multiscale Modeling in Computational Chemistry

Bolnykh, Viacheslav
2020

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

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

11

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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12

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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13

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

14

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...”

15

Journal Article

Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor–Ligand Complexes

Tarenzi, Thomas
2019

Journal of chemical theory and computation, 15 (2019) 3, S. 2101–2109

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

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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17

Journal Article

Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics

Capelli, Riccardo
2019

The journal of physical chemistry letters, 10 (2019) 12, S. 3495 - 3499

“...Theory, modelling and simulation...”
Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Restricted Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Restricted

18

Journal Article

Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations

Capelli, Riccardo
2019

Journal of chemical theory and computation, 15 (2019) 5, S. 3354 - 3361

“...Theory, modelling and simulation...”
Restricted Published on 2019-03-26. Available in OpenAccess from 2020-03-26. Restricted Published on 2019-03-26. Available in OpenAccess from 2020-03-26.