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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 orcid (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.
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author
; ; and
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
John Wiley & Sons Inc.
external identifiers
  • wos:000180641900008
  • pmid:12554938
  • scopus:0242432554
ISSN
1399-0047
DOI
10.1107/S0907444902021431
language
English
LU publication?
yes
additional info
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)
id
1cbe34c9-34cf-4e74-a5d9-2676df886145 (old id 128792)
date added to LUP
2016-04-01 16:50:55
date last changed
2023-01-05 03:04:37
@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    = {{John Wiley & Sons Inc.}},
  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}},
  doi          = {{10.1107/S0907444902021431}},
  volume       = {{59}},
  year         = {{2003}},
}