Premium
Advances in the VLD algorithm
Author(s) -
Burla Maria Cristina,
Carrozzini Benedetta,
Cascarano Giovanni Luca,
Giacovazzo Carmelo,
Polidori Giampiero
Publication year - 2011
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889811042154
Subject(s) - phaser , algorithm , computer science , position (finance) , variety (cybernetics) , quality (philosophy) , fourier transform , mathematics , physics , optics , artificial intelligence , mathematical analysis , finance , quantum mechanics , economics
The VLD algorithm relies on the properties of the difference Fourier synthesis and is designed for solving crystal structures in the correct space group, starting from random models. The standard approach has been modified by integrating it with the RELAX procedure, for translating to the correct position misplaced but correctly oriented models. A better control of the parameters and additional phase refinement cycles were able to improve the quality of the solutions and to make superfluous, for macromolecules and medium‐sized molecules, the least‐squares refinement cycles that, in the standard VLD approach, follow the phasing step. As a result, the efficiency of the new VLD algorithm is strongly increased; it has been checked using a wide variety of practical cases and compared with the effectiveness of direct methods.