EXPLORATION OF THE PHASE-SPACE OF MOLECULAR-SYSTEMS - ASSESSMENT OF ESTABLISHED AND NEW METHODS

The problem of efficiently exploring molecular phase space stands at the centre ot the major problems in biophysical chemistry, from calculation of probabilities, to protein folding. protein engineering, and drug design. The state of the art of ab initio approaches, (i.e. not depending fundamentally on experimental data) is assessed, and some new developments are proposed. Some of the techniques also lend themselves naturally to the inclusion of new classes of constraint. under new conservation laws, which can also exploit experimental data.