Investigation of iron passivity in highly alkaline media using reactive-force field molecular dynamics
Sign Up to like & getrecommendations! Published in 2019 at "Corrosion Science"
DOI: 10.1016/j.corsci.2019.05.016
Abstract: Abstract The passivity of Fe(110) in a 0.316 M NaOH solution (pH = 13.5) was investigated using Reactive Force Field Molecular Dynamics. The initial stages of passivation involved the formation of Fe(OH) 2 species on… read more here.
Keywords: using reactive; passivity; reactive force; molecular dynamics ... See more keywords
Hopping conductivity in V2O5-P2O5 glasses: Experiment and non-constant force field molecular dynamics
Sign Up to like & getrecommendations! Published in 2020 at "Solid State Ionics"
DOI: 10.1016/j.ssi.2019.115180
Abstract: Abstract Glasses in xV2O5–(100-x)P2O5 system within x range from 35 to 95 mol% are obtained by a melt-quenching method and characterized by X-ray powder diffraction, atomic emission spectroscopy and red-ox titration. The dependences of density and… read more here.
Keywords: force field; constant force; non constant; conductivity ... See more keywords
Soft Matter under Pressure: Pushing Particle–Field Molecular Dynamics to the Isobaric Ensemble
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.3c00186
Abstract: Hamiltonian hybrid particle–field molecular dynamics is a computationally efficient method to study large soft matter systems. In this work, we extend this approach to constant-pressure (NPT) simulations. We reformulate the calculation of internal pressure from… read more here.
Keywords: particle field; molecular dynamics; pressure; soft matter ... See more keywords
Molecular science vs. molecular medicine
Sign Up to like & getrecommendations! Published in 2019 at "National Science Review"
DOI: 10.1093/nsr/nwz181
Abstract: Molecular medicine aims to understand the molecular mechanisms underlying disease pathogenesis in order to develop suitable diagnostic strategies and disease interventions. From this perspective, chemists can and have to play a pivotal role in the… read more here.
Keywords: medicine; science; chemistry; molecular medicine ... See more keywords
Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide
Sign Up to like & getrecommendations! Published in 2018 at "PLoS ONE"
DOI: 10.1371/journal.pone.0193668
Abstract: We report microsecond timescale molecular dynamics simulation of the complex formed between Pt(II)-phenanthroline and the 16 N-terminal residues of the Aβ peptide that is implicated in the onset of Alzheimer’s disease, along with equivalent simulations… read more here.
Keywords: peptide; molecular dynamics; field molecular; ligand field ... See more keywords