PERFECT TEMPERATURE FOR PROTEIN-STRUCTURE PREDICTION AND FOLDING

We have investigated the influence of the ''noise'' of inevitable erro rs in energetic parameters on protein structure prediction. Because of this noise, only a part of all the interactions operating in a protei n chain can be taken into account, and therefore a search for the ener gy minimum becomes inadequate for protein structure prediction, One ca n rather rely on statistical mechanics: a calculation carried out at a temperature T somewhat below that of protein melting gives the best possible, though always approximate prediction. The early stages of pr otein folding also ''take into account'' only a part of all the intera ctions; consequently, the same temperature T is favorable for the sel f-organization of native-like intermediates in protein folding. (C) 19 95 Wiley-Liss, Inc.