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

Kristina Nilsson, David Lecerof, Emma Sigfridsson, Ulf Ryde

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

64 Citeringar (SciVal)

Sammanfattning

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.
Originalspråkengelska
Sidor (från-till)274-289
TidskriftActa Crystallographica. Section D: Biological Crystallography
Volym59
Utgåva2
DOI
StatusPublished - 2003

Bibliografisk information

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)

Ämnesklassifikation (UKÄ)

  • Strukturbiologi

Fingeravtryck

Utforska forskningsämnen för ”An automatic method to generate force-field parameters for hetero-compounds.”. Tillsammans bildar de ett unikt fingeravtryck.

Citera det här