Anomalous Diffusion of Peripheral Membrane Signaling Proteins from All-Atom Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Andrew D. Geragotelis ◽  
J. Alfredo Freites ◽  
Douglas J. Tobias
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Anomalous Diffusion ◽  
Signaling Proteins ◽  
Dynamics Simulations ◽  
Membrane Signaling

Anomalous diffusion of water molecules at grain boundaries in ice Ih

2018 ◽  
Vol 20 (20) ◽  
pp. 13944-13951 ◽  
Author(s):  
Pedro Augusto Franco Pinheiro Moreira ◽  
Roberto Gomes de Aguiar Veiga ◽  
Ingrid de Almeida Ribeiro ◽  
Rodrigo Freitas ◽  
Julian Helfferich ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Grain Boundaries ◽  
Anomalous Diffusion ◽  
First Principles ◽  
Water Molecules ◽  
Diffusive Behavior ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations show that diffusion of water molecules at pre-melted grain boundaries in ice is glassy-like, showing sub-diffusive behavior.

HYDROPHOBIC HYDRATION FROM CAR–PARRINELLO SIMULATIONS

2004 ◽  
Vol 18 (14) ◽  
pp. 1951-1962 ◽  
Author(s):  
BARBARA KIRCHNER ◽  
JÜRG HUTTER ◽  
I.-FENG W. KUO ◽  
CHRISTOPHER J. MUNDY
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Anomalous Diffusion ◽  
Hydrophobic Hydration ◽  
Solvation Shell ◽  
Hydrogen Molecules ◽  
Voronoi Polyhedra ◽  
Dynamics Simulations ◽  
Diffusion Of Hydrogen

In this work we investigate the fast anomalous diffusion of hydrogen molecules in water using Car–Parrinello molecular dynamics simulations. We employ Voronoi polyhedra analysis to distinguish between void diffusion and void hopping. Our results indicate that a combination of both mechanism is sufficient to explain anomalous diffusion. Furthermore, we investigate the geometrical and electronical structure of the first solvation shell.

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