In this paper, it is shown that inserting a series of short carbon nanotubes to C60 system may achieve quantitative tuning of C60-based solitary wave based on molecular dynamics simulations.
The first approach is based on molecular dynamics (MD) simulations, whilst the second one reflects the underlying influence of the energy 'landscape' (within a timescale separation and activated dynamics scenario) and constitutes a widespread picture within the realm of complex systems ranging from glasses to biopolymers.
Based on molecular dynamics simulations in aqueous solution, we investigate the dynamic properties of factor-inhibiting HIF-1 (FIH1) and its complexes with the substrate 2-oxoglutarate (2OG) and the two known inhibitors, N-oxalylglycine (NOG) and N-oxalyl-d-phenylalanine (NODP).
These results are interpreted with the assistance of spectral modeling based on molecular dynamics simulations.
The mechanism of Na⁺/K⁺ selectivity in mammalian voltage-gated sodium channels based on molecular dynamics simulation.
Im W, Roux B. Ion permeation and selectivity of OmpF porin: a theoretical study based on molecular dynamics, brownian dynamics, and continuum electrodiffusion theory.
Based on molecular dynamics, a multiagent approach is proposed, resting upon agent spatial and temporal autonomy.
Virtual microstructures were randomly generated by an algorithm based on molecular dynamics.
Therefore, a simulation tool based on Molecular Dynamics (MD) for sophisticated engineering of PVD sputter deposition was developed.
Here, based on molecular dynamics simulations, we report that sodium silicate glasses and calcium silicate hydrates feature an anomalous maximum in fracture toughness.
