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Polarization Effects on Peptide Conformations at Water]Membrane Interface by Molecular Dynamics Simulation
(Journal of Computational Chemistry, 1999)
The electrostatic image method was applied to investigate the
conformation of peptides characterized by different hydrophobicities in a
water]membrane interface model. The interface was represented by a surface of
discontinuity ...
Studies of urea geometry by means of ab initio methods and computer simulations of liquids.
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
Current trends in molecular modeling methods applied to the study of cyclodextrin complexes
(Springer, 2018-02)
In this review the authors present an overview of different molecular modeling campaigns dealing with the study and characterization of cyclodextrins (CDs) inclusion complexes with applicability to diverse biomedical and ...
Optimized free-energy evaluation using a single reversible-scaling simulation
(American Physical SocCollege PkEUA, 1999)
Single-simulation determination of phase boundaries: A dynamic Clausius-Clapeyron integration method
(Amer Inst PhysicsMelvilleEUA, 2001)
Estudo da fusão de superfície da prata por dinâmica molecular
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-Graduação em Física - PPGF, 2008-07-23)
A study about surface melting on silver using equilibrium molecular dynamics simulation is the proposal of this work. We applied the Embedded Atom Method as the many-body interaction potential to describe Ag properties. ...
Molecular dynamics and Monte Carlo simulations of the sputtering of a nanoporous solid
(Elsevier, 2013-06-01)
We calculate the sputtering induced on a nanoporous material by fast penetrating ions, such as those used for track formation and surface modification, in order to better understand and quantify the ejection and redeposition ...
Statistical thermodynamics of liquids using the Monte Carlo method. II. Liquid chloroform.
(Soc Brasileira QuimicaSao PauloBrasil, 1999)