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

Nilsson, Kristina LU ; Lecerof, David LU ; Sigfridsson, Emma and Ryde, Ulf LU (2003) In Acta Crystallographica. Section D: Biological Crystallography 59(2). p.274-289
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.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Acta Crystallographica. Section D: Biological Crystallography
volume
59
issue
2
pages
274 - 289
publisher
International Union of Crystallography
external identifiers
  • wos:000180641900008
  • pmid:12554938
  • scopus:0242432554
ISSN
1399-0047
DOI
10.1107/S0907444902021431
language
English
LU publication?
yes
id
1cbe34c9-34cf-4e74-a5d9-2676df886145 (old id 128792)
date added to LUP
2007-07-09 16:09:03
date last changed
2017-02-26 04:17:34
@article{1cbe34c9-34cf-4e74-a5d9-2676df886145,
  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.},
  author       = {Nilsson, Kristina and Lecerof, David and Sigfridsson, Emma and Ryde, Ulf},
  issn         = {1399-0047},
  language     = {eng},
  number       = {2},
  pages        = {274--289},
  publisher    = {International Union of Crystallography},
  series       = {Acta Crystallographica. Section D: Biological Crystallography},
  title        = {An automatic method to generate force-field parameters for hetero-compounds.},
  url          = {http://dx.doi.org/10.1107/S0907444902021431},
  volume       = {59},
  year         = {2003},
}