Now showing items 1-10 of 369
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 ...
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 ...
CLUSTERING AND FLUIDIZATION IN A ONE-DIMENSIONAL GRANULAR SYSTEM: MOLECULAR DYNAMICS AND DIRECT-SIMULATION MONTE CARLO METHOD
(AMERICAN PHYSICAL SOCIETY, 2001)
Studies of urea geometry by means of ab initio methods and computer simulations of liquids.
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
Single-simulation determination of phase boundaries: A dynamic Clausius-Clapeyron integration method
(Amer Inst PhysicsMelvilleEUA, 2001)