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.

D'Alessandro, M., D'Abramo, M., Paci, M., Amadei, A. (2005). Theoretical study of the thermodynamics of a solvated peptide: Contryphan Vn. In Physica Scripta T (pp.196-198). STOCKHOLM : ROYAL SWEDISH ACAD SCIENCES [10.1238/Physica.Topical.118a00196].

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

PACI, MAURIZIO;AMADEI, ANDREA
2005-01-01

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.
1st International Meeting on Applied Physics
Badajoz, SPAIN
OCT 13-18, 2003
Junta de Extremadura/Consejeria Educ. Cienc. Tecnol.;INNOVA Instrumentacion
Rilevanza internazionale
su invito
2005
Settore BIO/10 - BIOCHIMICA
English
Computer simulation; Entropy; Molecular dynamics; Statistical mechanics; Thermodynamics; Water; Quasi Gaussian entropy (QGE); Solute molecules; Solute-solvent system; Peptides
Intervento a convegno
D'Alessandro, M., D'Abramo, M., Paci, M., Amadei, A. (2005). Theoretical study of the thermodynamics of a solvated peptide: Contryphan Vn. In Physica Scripta T (pp.196-198). STOCKHOLM : ROYAL SWEDISH ACAD SCIENCES [10.1238/Physica.Topical.118a00196].
D'Alessandro, M; D'Abramo, M; Paci, M; Amadei, A
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/34562
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