Institution: | a Institute of Advanced Energy, Kyoto University, Uji, Kyoto 611-0011, Japan b Institute for Molecular Science, Okazaki, Aichi 444-8585, Japan |
Abstract: | We describe features of our methodology for predicting tertiary structures (i.e., conformations) of proteins in solvent just from the amino-acid sequences and molecular models for the solvent. The methodology, which is a combination of the Monte Carlo simulated annealing technique and the reference interaction site model theory, is illustrated for the small peptides, Met-enkephalin and C-peptide. Important roles played by water are discussed, and the alcohol effects on peptide conformations are newly analyzed. |