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Controlled 3d Carbon Nanotube Structures By Plasma Welding
(WILEY-BLACKWELLHOBOKEN, 2016)
Small ligand-globin interactions: Reviewing lessons derived from computer simulation
(Elsevier, 2013-01)
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, ...
Atomistic modelling of the effects of protein adsorption on the (100) MgO surface
(Universidad Nacional de Ingeniería, 2019)
Atomistic modelling of the effects of protein adsorption on the (100) MgO surface
(Universidad Nacional de Ingeniería, 2019)
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 ...
Mechanical properties and fracture dynamics of silicene membranes
(2013-11-07)
The advent of graphene created a new era in materials science. Graphene is a two-dimensional planar honeycomb array of carbon atoms in sp2-hybridized states. A natural question is whether other elements of the IV-group of ...
Mechanical response of nanoporous gold
(Pergamon-elsevier Science Ltd, 2013-05)
We report the results of computational tensile and compressive tests for model bi-continuous nanoporous gold structures using atomistic simulations with empirical many-body potentials and molecular dynamics. The ...