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

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Abstract

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.

Detaljer

Författare
  • Kristina Nilsson
  • David Lecerof
  • Emma Sigfridsson
  • Ulf Ryde
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Strukturbiologi
Originalspråkengelska
Sidor (från-till)274-289
TidskriftActa Crystallographica. Section D: Biological Crystallography
Volym59
Utgåva nummer2
StatusPublished - 2003
PublikationskategoriForskning
Peer review utfördJa