Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Deciphering Solution Scattering Data with Experimentally Guided Molecular Dynamics Simulations
Uppsala University, Science for Life Laboratory, SciLifeLab. Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational and Systems Biology.
Uppsala University, Science for Life Laboratory, SciLifeLab. Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational and Systems Biology.
Show others and affiliations
2015 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 11, no 2, 780-787 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2015. Vol. 11, no 2, 780-787 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-249024DOI: 10.1021/ct5009735ISI: 000349934400037OAI: oai:DiVA.org:uu-249024DiVA: diva2:807782
Funder
Swedish Research CouncilEU, European Research Council, 279944
Available from: 2015-04-24 Created: 2015-04-10 Last updated: 2017-12-04Bibliographically approved

Open Access in DiVA

fulltext(2227 kB)293 downloads
File information
File name FULLTEXT01.pdfFile size 2227 kBChecksum SHA-512
21935aa209587d18d6cc72063cd0801e64c2ac55e812686d9a34c6f5d5e2de84b14cd47b25d6c2a72ea019238db0444b896b011c734748d54fcb76a9879cb5ad
Type fulltextMimetype application/pdf

Other links

Publisher's full text

Search in DiVA

By author/editor
van der Spoel, David
By organisation
Science for Life Laboratory, SciLifeLabComputational and Systems Biology
In the same journal
Journal of Chemical Theory and Computation
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
Total: 293 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 952 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf