VARIATIONAL APPROACH TO PROTEIN DESIGN AND EXTRACTION OF INTERACTION POTENTIALS

We present and discuss a novel approach to the direct and inverse prot ein folding problem. The proposed strategy is based on a variational a pproach that allows the simultaneous extraction of amino acid interact ions and the low-temperature free energy of sequences of amino acids. The knowledge-based technique is simple and straightforward to impleme nt even for realistic off-lattice proteins because it does not entail threadinglike procedures. its validity is assessed in the context of a lattice model by means of a variety of stringent checks.