Prediction of Protein Conformations by a Spin Glass Model (I)

抄録

A spin glass model for polypeptide chains consisting of 4 states a, b, c₁ and c₂, was introduced for the energy minimal conformation search by an extended Hopfield algorithm, in which energy dissipation rate was gradually reduced to simulate annealing processes. Inter-residue interaction energies were estimated by molecular mechanics program AMBER using model oligopeptide chains and crystal structure data. Preliminary results obtained with BPTI are not so satisfactory and several measures to improve the prediction accuracy were discussed.