ISSN:
1573-5001
Keywords:
Protein fold
;
Distance restraint
;
Molecular dynamics
;
Distance geometry
;
Reduced representation
;
Structure determination
Source:
Springer Online Journal Archives 1860-2000
Topics:
Biology
,
Chemistry and Pharmacology
Notes:
Summary We describe a simple method for determining the overall fold of a polypeptide chain from NOE-derived distance restraints. The method uses a reduced representation consisting of two particles per residue, and a force field containing pseudo-bond and pseudo-angle terms, an ‘electrostatic’ term, but no van der Waals or hard shell repulsive terms. The method is fast and robust, requiring relatively few distance restraints to approximate the correct fold, and the correct mirror image is readily determined. The method is easily implemented using commercially available molecular modeling software.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF02192843
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