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Variational approach to protein design and extraction of interaction potentials

Flavio Seno·Cristian Micheletti·Amos Maritan·Jayanth R. Banavar
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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 threading-like procedures. Its validity is assessed in the context of a lattice model by means of a variety of stringent checks.

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Flavio Seno, Cristian Micheletti, Amos Maritan, Jayanth R. Banavar. 1998-04-06. Variational approach to protein design and extraction of interaction potentials. https://doi.org/10.1103/physrevlett.81.2172

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