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Surfactant-nanotube interactions in water and nanotube separation by diameter: atomistic simulations
(SPRINGER, 2010)
A non-destructive sorting method to separate single-walled carbon nanotubes (SWNTs) by diameter was recently proposed. By this method, SWNTs are suspended in water by surfactant encapsulation and the separation is carried ...
Martensitic transformation induced by void defects in the B2-CuZr crystal structure: an atomistic analysis
(TAYLOR & FRANCIS LTD, 2019)
Molecular dynamics simulations were carried out to perform tensile tests on B2-CuZr nanofilms at 1 K with a single spherical void defect. Six different samples were considered: a void-free one and five others with a single ...
Reversible Scaling: Optimized Free-energy Determination Using Atomistic Simulation Techniques
(Kluwer Academic Publishers, Dordrecht, Netherlands, 1999)
Single wall carbon nanotubes polymerization under compression: An atomistic molecular dynamics study
(Elsevier Science BvAmsterdamHolanda, 2006)
Improved prediction of bilayer and monolayer properties using a refined BMW-MARTINI force field
(Elsevier Science, 2016-08-31)
Coarse-grained (CG) models allow enlarging the size and time scales that are reachable by atomistic molecular dynamics simulations. A CG force field (FF) for lipids and amino acids that possesses a polarizable water model ...
Atomistic simulations of the mechanical properties of 'super' carbon nanotubes
(Iop Publishing LtdBristolInglaterra, 2007)
Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
(Royal Society of Chemistry, 2016-05-11)
The rational design of new materials as prototype systems for organic solar cells remains challenging. Perylene diimide has emerged as a promising material to replace fullerene derivatives because of its synthetic flexibility, ...
Single-simulation determination of phase boundaries: A dynamic Clausius-Clapeyron integration method
(Amer Inst PhysicsMelvilleEUA, 2001)
The effect of acidic pH on the adsorption and lytic activity of the peptides Polybia-MP1 and its histidine-containing analog in anionic lipid membrane: a biophysical study by molecular dynamics and spectroscopy
(2021-01-01)
Antimicrobial peptides (AMPs) are part of the innate immune system of many species. AMPs are short sequences rich in charged and non-polar residues. They act on the lipid phase of the plasma membrane without requiring ...