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.
ABSTRACT
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.