A restrained molecular dynamics and simulated annealing approach for protein homology modeling utilizing mean angles.

DOI zum Zitieren dieses Dokuments:: 10.5283/epub.1669

Möglich, Andreas ; Weinfurtner, Daniel ; Maurer, Thilo ; Gronwald, Werner ; Kalbitzer, Hans-Robert

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Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:31

Alternative Links zum Volltext:DOI Verlag

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Background We have developed the program PERMOL for semi-automated homology modeling of proteins. It is based on restrained molecular dynamics using a simulated annealing protocol in torsion angle space. As main restraints defining the optimal local geometry of the structure weighted mean dihedral angles and their standard deviations are used which are calculated with an algorithm described ...