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- Nilsson, KristinaLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH (author)
An automatic method to generate force-field parameters for hetero-compounds.
- Article/chapterEnglish2003
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- 2003
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- LIBRIS-ID:oai:lup.lub.lu.se:1cbe34c9-34cf-4e74-a5d9-2676df886145
- https://lup.lub.lu.se/record/128792URI
- https://doi.org/10.1107/S0907444902021431DOI
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- Language:English
- Summary in:English
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- 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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- Lecerof, DavidLund University,Lunds universitet,Biokemi och Strukturbiologi,Centrum för Molekylär Proteinvetenskap,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Biochemistry and Structural Biology,Center for Molecular Protein Science,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)mbfys-dl (author)
- Sigfridsson, Emma (author)
- Ryde, UlfLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)teok-ury (author)
- BeräkningskemiEnheten för fysikalisk och teoretisk kemi (creator_code:org_t)
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- In:Acta Crystallographica. Section D: Biological Crystallography59:2, s. 274-2891399-0047
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