Solvation model dependency of helix-coil transition in polyalanine.
Helix-coil transitions in polyalanine molecules of length 10 are studied by multi-canonical Monte Carlo simulations. The solvation effects are included by either a distance-dependent dielectric permittivity or by a term that is proportional to the solvent-accessible surface area of the peptide. We found a strong dependence of the characteristics of the helix-coil transition from the details of the solvation model.
Peng
Yong
Y
Department of Physics, Michigan Technological University, Houghton, Michigan 49931-1291, USA.
Hansmann
Ulrich H E
UH
D055592:Biophysical Phenomena; D001703:Biophysics; D008958:Models, Molecular; D009010:Monte Carlo Method; D010455:Peptides / Q000737:chemistry*; D017433:Protein Structure, Secondary; D012997:Solvents; D013816:Thermodynamics
D010455:Peptides; D012997:Solvents; C019529:polyalanine