Concentration and Size Dependence of Dielectric Strength and Dielectric Relaxation of Polymers in Solutions of a ϑ Solvent via Molecular Dynamics Simulations

1999 ◽  
Vol 32 (4) ◽  
pp. 1284-1292 ◽  
Author(s):  
Yiannis N. Kaznessis ◽  
Davide A. Hill ◽  
Edward J. Maginn
Keyword(s):  
Molecular Dynamics ◽  
Dielectric Relaxation ◽  
Molecular Dynamics Simulations ◽  
Size Dependence ◽  
Dielectric Strength ◽  
Dynamics Simulations

scholarly journals Comment on ‘Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size’

2019 ◽  
Author(s):  
Vytautas Gapsys ◽  
Bert L. de Groot
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Size Dependence ◽  
Conformational Transitions ◽  
Human Hemoglobin ◽  
Order Of Magnitude ◽  
The Stability ◽  
Dynamics Simulations ◽  
T State

AbstractA recent molecular dynamics investigation into the stability of hemoglobin concluded that the unliganded protein is only stable in the T state when a solvent box is used in the simulations that is ten times larger than what is usually employed. Here, we express three main concerns about that study. In addition, we show that with an order of magnitude more statistics, the reported box size dependence is not reproducible. Overall, no significant effects on the kinetics or thermodynamics of conformational transitions were observed.

scholarly journals Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'

eLife ◽  
2019 ◽  
Vol 8 ◽  
Author(s):  
Vytautas Gapsys ◽  
Bert L de Groot
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Size Dependence ◽  
Conformational Transitions ◽  
Human Hemoglobin ◽  
Order Of Magnitude ◽  
The Stability ◽  
Dynamics Simulations ◽  
T State

A recent molecular dynamics investigation into the stability of hemoglobin concluded that the unliganded protein is only stable in the T state when a solvent box is used in the simulations that is ten times larger than what is usually employed (El Hage et al., 2018). Here, we express three main concerns about that study. In addition, we find that with an order of magnitude more statistics, the reported box size dependence is not reproducible. Overall, no significant effects on the kinetics or thermodynamics of conformational transitions were observed.

Dielectric relaxation of water: assessing the impact of localized modes, translational diffusion, and collective dynamics

2021 ◽  
Vol 23 (37) ◽  
pp. 20875-20882
Author(s):  
Christoph Hölzl ◽  
Harald Forbert ◽  
Dominik Marx
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Dielectric Relaxation ◽  
Molecular Dynamics Simulations ◽  
Relaxation Spectrum ◽  
Translational Diffusion ◽  
Localized Modes ◽  
Collective Dynamics ◽  
Dynamics Simulations ◽  
The Impact

The dielectric relaxation spectrum of water can be quantitatively reproduced by ab initio molecular dynamics simulations. Its decomposition into auto- and crosscorrelation terms suggests that fits of experimental spectra may require revision.

Grain-size dependence of mechanical properties in polycrystalline boron-nitride: a computational study

2015 ◽  
Vol 17 (34) ◽  
pp. 21894-21901 ◽  
Author(s):  
Matthew Becton ◽  
Xianqiao Wang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Grain Size ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Failure Mechanism ◽  
Size Dependence ◽  
Computational Study ◽  
Grain Sizes ◽  
Dynamics Simulations

Molecular dynamics simulations are performed to investigate the mechanical properties and failure mechanism of polycrystalline boron nitride sheet with various grain sizes.

Size dependence of the equation of state for Ne nanoclusters from an effective two-body potential via molecular dynamics simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (15) ◽  
pp. 11297-11308 ◽  
Author(s):  
Hamed Akbarzadeh ◽  
Mohsen Abbaspour
Keyword(s):  
Molecular Dynamics ◽  
Particle Size ◽  
Equation Of State ◽  
Molecular Dynamics Simulations ◽  
Size Dependence ◽  
Hartree Fock ◽  
Dynamics Simulations ◽  
Body Potential

In this paper we have extended the equation of state (EoS) in terms of particle size for Ne nanoclusters using an effective two-body Hartree–Fock dispersion (HFD)-like potential by molecular dynamics simulations.

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