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.
Microscopic aspects of solute-solute interactions induced by the solvent
Noto R;
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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
