Phys. Rev. Lett. 81, 2172-2175 (1998)

Variational Approach to Protein Design and Extraction of Interaction Potentials

Flavio Seno, Cristian Micheletti, Amos Maritan and Jayanth R. Banavar

Link to online article.
We present and discuss a novel approach to the direct and inverse protein folding problem. The proposed strategy is based on a variational approach that allows the simultaneous extraction of amino acid interactions and the low-temperature free energy of sequences of amino acids. The knowledge-based technique is simple and straightforward to implement 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.