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The program FANTOM for energy refinement of polypeptides and proteins using a Newton – Raphson minimizer in torsion angle space
Author(s) -
Schaumann Thomas,
Braun Werner,
Wüthrich Kurt
Publication year - 1990
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360290403
Subject(s) - dihedral angle , maxima and minima , algorithm , newton's method , chemistry , mathematics , computer science , physics , mathematical analysis , molecule , hydrogen bond , organic chemistry , nonlinear system , quantum mechanics
The program FANTOM (fast Newton–Raphson torsion angle energy minimizer) performs minimizations of the ECEPP/2 energy function for proteins with the Newton–Raphson method. It is implemented for use with conventional computer hardware. The torsion angles are chosen as independent variables. The first and second derivatives are calculated with a previously described rapid algorithm. For the matrix inversion a modified Cholesky factorization is used. A line search adjusts the step length and nonbonded interactions can be calculated with a cutoff. The following tests of the program are described: All local minima of the ECEPP/2 energy function for the amino acids glycine and alanine were determined. An exhaustive search by more than 16,000 independent energy minimizations was used to identify low‐energy structures of Met‐enkephalin, which were then compared with previously published structures of this pentapeptide. To investigate the use of FANTOM with disulfide bonds, it was applied with conotoxin. As an illustration of the intended primary use of the program, an energy refinement of the structure of the basic pancreatic trypsin inhibitor determined by nmr spectroscopy in solution is described.