METHODS AND APPARATUS FOR PREDICTING PROTEIN STRUCTURE

摘要

The present invention relates to a method for predicting three-dimensional structure of a protein from its sequence. Three-dimensional structure may be determined by: (a) generating a multiple sequence alignment for a candidate protein having a known sequence; (b) identifying a covariance matrix between all pairs of sequence positions in the multiple sequence alignment; (c) inverting the covariance matrix and identifying predicted evolutionary constraints using a statistical model of the candidate protein; and (d) simulating folding of an extended chain structure of the candidate protein using the predicted constraints.

主权项

1. A method of predicting structure of a polypeptide, the method comprising the steps of:
(a) generating a multiple sequence alignment for an amino acid sequence of a the polypeptide; (b) identifying a covariance matrix between pairs of sequence positions in the multiple sequence alignment; (c) inverting the covariance matrix and identifying evolutionary constraints for the polypeptide using a statistical analysis; and (d) simulating folding of an extended chain structure of the polypeptide using the identified constraints, thereby predicting one or more structures corresponding to the polypeptide