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Testing the method of crystallographic refinement using molecular dynamics
Author(s) -
Fujinaga M.,
Gros P.,
Van Gunsteren W. F.
Publication year - 1989
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/s0021889888009550
Subject(s) - molecular dynamics , resolution (logic) , crystallography , molecule , work (physics) , high resolution , computer science , chemistry , materials science , computational science , computational chemistry , thermodynamics , physics , remote sensing , organic chemistry , artificial intelligence , geology
The method of crystallographic refinement using molecular dynamics [Brünger, Kuriyan & Karplus (1987). Science , 235 , 458–460] has been implemented to work with the GROMOS simulation package. It has been tested by applying it to the structure of phospholipase A2. The structure of this molecule had previously been refined at high resolution with conventional methods. The new method successfully refined the initial multi‐isomorphous replacement structure, removing most of the errors, without any manual intervention. All the refinement was performed at 300 K. The use of lower‐resolution data allows greater conformational transitions to occur whereas the inclusion of high‐resolution data results in a more accurate structure.