This protein structure was then generated from a beta sheet base using 57 residues (NCBI reference sequence NP_001005922.1), which correspond to positions 60 to 116 of the full length protein sequence of the antifreeze protein from snow-flea (PDB ID: 3BOG) . The homology for the truncated sequence compared to the antifreeze protein is 45 %, with 54 % similarity and 48 % consensus. The resulting structure was inserted into a simulation cell of (50×50×103.4) Å 3 and made periodic by connecting the N-and C-termini of the β-sheet through the x-axis of the cell's periodic boundary. To ensure the compactness of the protein structure and its accomodation in a fully periodic surface, we used an automatic workflow (see section 2.2.2) to connect intra beta strand thiol groups, creating disulfide bonds between cysteine side chains (Figure ).