Now showing items 1-10 of 1548
Molecular Dynamics simulations of track formation at different ensembles
A series of Molecular Dynamics simulations of thermal spikes has been run in zircon. For two different ensembles: microcanonical one and a combination of microcanonical one acting on the simulation core with Langevin one ...
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations
Unzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the ...
Polarization Effects on Peptide Conformations at Water]Membrane Interface by Molecular Dynamics Simulation
(Journal of Computational Chemistry, 1999)
Study of the antimicrobial peptide indolicidin and a mutant in micelle medium by molecular dynamics simulation
The antimicrobial peptide indolicidin (IND) and the mutant CP10A in hydrated micelles were studied using molecular dynamics simulations in order to observe whether the molecular dynamics and experimental data could be ...
Assembling a xylanase-lichenase chimera through all-atom molecular dynamics simulations
Multifunctional enzyme engineering can improve enzyme cocktails for emerging biofuel technology. Molecular dynamics through structure-based models (SB) is an effective tool for assessing the tridimensional arrangement of ...
The effects of pinning on critical currents of superconducting films
Using molecular dynamics simulations, we analyze the effects of artificial periodic arrays of pinning sites on the critical current of superconducting thin films as a function of vortex density. We analyze two types of ...