DETAILED AB-INITIO PREDICTION OF LYSOZYME-ANTIBODY COMPLEX WITH 1.6-ANGSTROM ACCURACY

The fundamental event in biological assembly is association of two bio logical macromolecules. Here we present a successful, accurate ab init io prediction of the binding of uncomplexed lysozyme to the HyHel5 ant ibody. The prediction combines pseudo Brownian Monte Carlo minimizatio n with a biased-probability global side-chain placement procedure. It was effected in an all-atom representation, with ECEPP/2 potentials co mplemented with the surface energy, side-chain entropy and electrostat ic polarization free energy. The near-native solution found was surpri singly close to the crystallographic structure (root-mean-square devia tion of 1.57 Angstrom for all backbone atoms of lysozyme) and had a co nsiderably lower energy (by 20 kcal mol(-1)) than any other solution.