Data di Pubblicazione:
1996
Abstract:
We review the main results we have obtained by extended molecular dynamics simulations of aqueous solutions of simple hydrophilic and hydrophobic solutes to determine the solvent-induced forces (SIFs) acting on them as a function of solute pair constitution, solute-solute separation and mutual orientation. Structural and dynamic properties of the solvent surrounding the solutes have been analyzed to investigate their relationship to SIFs. The present results are compared with findings of experiments and previous simulations concerning aqueous solutions of biomelecules.
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
aqueous solutions; molecular dynamics simulations; solvent-induced solute-solute interaction; modeling of biomolecular interactions
Elenco autori:
Noto, Rosina
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