An automatic method to generate force-field parameters for hetero-compounds.
(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:
https://lup.lub.lu.se/record/128792
- author
- Nilsson, Kristina LU ; Lecerof, David LU ; Sigfridsson, Emma and Ryde, Ulf LU
- organization
- publishing date
- 2003
- 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}}, }