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Polarization Effects on Peptide Conformations at Water]Membrane Interface by Molecular Dynamics Simulation
(Journal of Computational Chemistry, 1999)
Propriedades dinâmicas de fluidos por simulação computacional: métodos híbridos atomístico-contínuo
(Sociedade Brasileira de Química, 2010)
Computational methods for the calculation of dynamical properties of fluids might consider the system as a continuum or as an assembly of molecules. Molecular dynamics (MD) simulation includes molecular resolution, whereas ...
A Method for Detection of Water Permeation Events in Molecular Dynamics Simulations of Lipid Bilayers
(2022-06-01)
The cell membrane is one of the most important structures of life. Understanding its functioning is essential for several human knowledge areas, mainly how it controls the efflux of substances between the cytoplasm and the ...
Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties
(Amer Inst PhysicsMelvilleEUA, 2008)
Polarization effects in molecular dynamics simulations of glass-formers Ca(NO(3))(2)center dot nH(2)O, n=4, 6, and 8
(AMER INST PHYSICS, 2010)
Thermodynamics, equilibrium structure, and dynamics of glass-forming liquids Ca(NO(3))(2)center dot nH(2)O, n=4, 6, and 8, have been investigated by molecular dynamics (MD) simulations. A polarizable model was considered ...
Development of a nanostructured lipid carrier (nlc) by a low-energy method, comparison of release kinetics and molecular dynamics simulation
(MDPI, 2021)
Lipid nanocarriers have a great potential for improving the physicochemical characteristics and behavior of poorly water-soluble drugs, such as aqueous dispersibility and oral bioavailability. This investigation presents ...
Uncertainties and temperature correction in molecular dynamic simulations of dielectric properties of condensed polar systems
(Elsevier Science, 2019-03-15)
A robust, simple and fast procedure for the calculation of uncertainties in static relative permittivity (ε s ) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded statistical ...