An automatic method to generate force-field parameters for hetero-compounds.

Kristina Nilsson, David Lecerof, Emma Sigfridsson, Ulf Ryde

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)274-289
JournalActa Crystallographica. Section D: Biological Crystallography
Issue number2
Publication statusPublished - 2003

Bibliographical note

The 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


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