Premium
Estimating the Temperature Dependence of Peptide Folding Entropies and Free Enthalpies from Total Energies in Molecular Dynamics Simulations
Author(s) -
Boned Ricard,
van Gunsteren Wilfred F.,
Daura Xavier
Publication year - 2008
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200701380
Subject(s) - molecular dynamics , thermodynamics , folding (dsp implementation) , dynamics (music) , chemistry , statistical physics , materials science , computational chemistry , physics , engineering , acoustics , electrical engineering
Abstract The temperature dependence of thermodynamic quantities, such as heat capacity, entropy and free enthalpy, may be obtained by using well‐known equations that relate these quantities to the enthalpy of the molecular system of interest at a range of temperatures. In turn, the enthalpy of a molecular system can be estimated from molecular dynamics simulations of an appropriate model. To demonstrate this, we have investigated the temperature dependence of the enthalpy, heat capacity, entropy and free enthalpy of a system that consists of a β‐heptapeptide in methanol and have used the statistical mechanics relationships to describe the thermodynamics of the folding/unfolding equilibrium of the peptide. The results illustrate the power of current molecular simulation force fields and techniques in establishing the link between thermodynamic quantities and conformational distributions.