Now showing items 31-40 of 96
Nano-hillock formation in diamond-like carbon induced by swift heavy projectiles in the electronic stopping regime: Experiments and atomistic simulations
(American Institute Of Physics, 2012-09)
The formation of surface hillocks in diamond-like carbon is studied experimentally and by means of large-scale molecular dynamics simulations with 5 × 106 atoms combined with a thermal spike model. The irradiation experiments with ...
Single-simulation determination of phase boundaries: A dynamic Clausius-Clapeyron integration method
(Amer Inst PhysicsMelvilleEUA, 2001)
Controlled 3d Carbon Nanotube Structures By Plasma Welding
Small ligand-globin interactions: Reviewing lessons derived from computer simulation
In this work we review the application of classical and quantum-mechanical atomistic computer simulation tools to the investigation of small ligand interaction with globins. In the first part, studies of ligand migration, ...
Computational predictions on the interactions of parabens with a dipalmitoyl phosphatidylcholine lipid bilayer and the human serum albumin protein
(Open Access Text, 2016-09)
Parabens are esters of para-hydroxybenzoic acid extensively used as preservatives in cosmetics and pharmaceutics. In the recent years their safe use has been questioned, mainly due to their estrogenic activity, their ...
Insight into the Properties of Cardiolipin Containing Bilayers from Molecular Dynamics Simulations, Using a Hybrid All-Atom/United-Atom Force Field
(AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2012)
Theoretical study of the thermodynamic and kinetic properties of self-interstitials in aluminum and nickel
(American Physical SocCollege PkEUA, 2006)
Coarse-grained simulations of heme proteins: Validation and study of large conformational transitions
(American Chemical Society, 2016-07)
Heme proteins are ubiquitous in nature and perform many diverse functions in all kingdoms of life. Many of these functions are related to large-scale conformational transitions and allosteric processes. Sampling of these ...
Low-temperature anisotropic diffusion of helium in zircon: Implications for zircon (Uâ€“Th)/He thermochronometry
(PERGAMON-ELSEVIER SCIENCE LTD, 2007-06)
In the last decade the zircon (Uâ€“Th)/He (ZHe) thermochronometer has been applied to a variety of geologic problems. Although bulk diffusion coefficients for He in zircon are available from laboratory step-heating ...
Thermal properties of fluorinated graphene
(American Physical Society, 2013-03)
Large scale atomistic simulations using the reactive force field approach (ReaxFF) are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A new set of parameters for the reactive force ...