M. D'Alessandro, Dipartimento di Chimica,
Università di Roma “La Sapienza”, P.le Aldo Moro 5,
Roma, 00185, Italy.
M. D'Abramo, Dipartimento
di Chimica, Università di Roma “La Sapienza”,
P.le Aldo Moro 5, Roma, 00185, Italy.
M.
Paci, Dipartimento di Scienze e Tecnologie Chimiche, Università
di Roma “Tor Vergata”, via della Ricerca Scientifica 1,
Roma, 00133, Italy.
A. Amadei, Dipartimento di
Scienze e Tecnologie Chimiche, Università di Roma “Tor
Vergata”, via della Ricerca Scientifica 1, Roma,
00133, Italy.
Received October 18, 2003; revised version received July 27, 2004; accepted in revised form August 13, 2004.
PACS Ref: 65.40.Gr; 82.20.-w; 87.15.Aa; 87.15.He; 87.15.La;
Abstract
In recent papers we combined molecular dynamics (MD) simulations with the quasi Gaussian entropy (QGE) theory, in order to model the statistical mechanics and thermodynamics of simple solute molecules in water. In this paper we apply this approach to a more complex solute in water: a 9 residues peptide, Contryphan Vn. Results show that this approach can provide an accurate theoretical description of this complex solute-solvent system over a wide range of temperature.