Theoretical study of the thermodynamics of a solvated peptide: Contryphan Vn

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