Ab Initio Predictions of Three-Dimensional Structures of Proteins by Monte Carlo Simulations
نویسنده
چکیده
Secondary and tertiary structure predictions of oligopeptide systems have been done by Monte Carlo simulations based on simulated annealing and multicanonical algorithm. Two oligopeptides, C-peptide of ribonuclease A and the fragment BPTI(1636) of bovine pancreatic trypsin inhibitor were studied. Only the amino-acid sequence information was used as input and initial conformations were randomly generated. The lowest-energy conformations obtained have α-helix structure and β-sheet structure for C-peptide and BPTI(16-36), respectively, in remarkable with experimental results.
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تاریخ انتشار 1999