TY - JOUR
T1 - α -Helix propensities of homo-oligomers in aqueous solution studied by multicanonical algorithm
AU - Mitsutake, Ayori
AU - Okamoto, Yuko
N1 - Funding Information:
The simulations were performed on the computers at the Computer Center of the Institute for Molecular Science. This work was supported, in part, by grants from Research Fellowships of the Japan Society for the Promotion of Science for Young Scientists and from the Research for the Future Program of the Japan Society for the Promotion of Science (JSPS-RFTF98P01101).
PY - 1999/8/6
Y1 - 1999/8/6
N2 - Helix-coil transitions of homo-oligomers in aqueous solution are studied by multicanonical Monte Carlo simulations. The solvation effects are represented by the term that is proportional to the solvent-accessible surface area of the peptides. Homo-oligomers of length 10 are considered for two characteristic amino acids, alanine and glycine, which are helix former and helix breaker, respectively. It is shown that the helix-coil transition temperature for homo-alanine in water is considerably lower than in gas phase. The helix propagation parameter s and nucleation parameter σ for both alanine and glycine are calculated and shown to be in remarkable agreement with experimental results.
AB - Helix-coil transitions of homo-oligomers in aqueous solution are studied by multicanonical Monte Carlo simulations. The solvation effects are represented by the term that is proportional to the solvent-accessible surface area of the peptides. Homo-oligomers of length 10 are considered for two characteristic amino acids, alanine and glycine, which are helix former and helix breaker, respectively. It is shown that the helix-coil transition temperature for homo-alanine in water is considerably lower than in gas phase. The helix propagation parameter s and nucleation parameter σ for both alanine and glycine are calculated and shown to be in remarkable agreement with experimental results.
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U2 - 10.1016/S0009-2614(99)00661-2
DO - 10.1016/S0009-2614(99)00661-2
M3 - Article
AN - SCOPUS:0002252462
VL - 309
SP - 95
EP - 100
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -