WFRF:(Björling Alexander)
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- Björling, Alexander,1983Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology (author)
Deciphering solution scattering data with experimentally guided molecular dynamics simulations
- Article/chapterEnglish2015
Publisher, publication year, extent ...
- 2015-01-27
- American Chemical Society (ACS),2015
Numbers
- LIBRIS-ID:oai:gup.ub.gu.se/214898
- https://gup.ub.gu.se/publication/214898URI
- https://doi.org/10.1021/ct5009735DOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-249024URI
Supplementary language notes
- Language:English
Part of subdatabase
- SwePubSwePub
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Notes
- Time-resolved X-ray solution scattering is an increasingly popular method to measure conformational changes in proteins. Extracting structural information from the resulting difference X-ray scattering data is a daunting task. We present a method in which the limited but precious information encoded in such scattering curves is combined with the chemical knowledge of molecular force fields. The molecule of interest is then refined toward experimental data using molecular dynamics simulation. Therefore, the energy landscape is biased toward conformations that agree with experimental data. We describe and verify the method, and we provide an implementation in GROMACS.
Subject headings and genre
- NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
Added entries (persons, corporate bodies, meetings, titles ...)
- Niebling, StephanGothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology (author)
- Marcellini, M.Uppsala universitet,Science for Life Laboratory, SciLifeLab,Beräknings- och systembiologi (author)
- van der Spoel, DavidUppsala universitet,Science for Life Laboratory, SciLifeLab,Beräknings- och systembiologi(Swepub:uu)davivand (author)
- Westenhoff, Sebastian,1978Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology(Swepub:gu)xwests (author)
- Göteborgs universitetInstitutionen för kemi och molekylärbiologi (creator_code:org_t)
Related titles
- In:Journal of Chemical Theory and Computation: American Chemical Society (ACS)11:2, s. 780-7871549-96181549-9626
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