A method has been developed that automatically constructs a crystallographic refinement force field (topology and parameter files) for any molecule from a theoretical frequency calculation. The approach has been tested on five proteins containing metal sites or non-standard inhibitors or coenzymes and it is shown that the structures are improved in various aspects.
|Journal||Acta Crystallographica. Section D: Biological Crystallography|
|Publication status||Published - 2003|
Bibliographical noteThe information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039), Biochemistry and Structural Biology (S) (000006142)
Subject classification (UKÄ)
- Structural Biology