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Molecular dynamics simulation of human interleukin-4: comparison with NMR data and effect of pH, counterions and force field on tertiary structure stability

Abstract:

The human protein interleukin-4 (IL-4) has been simulated at two different pH values 2 and 6, with different amounts of counterions present in the aqueous solution, and with two different force-field parameter sets using molecular dynamics simulation with the aim of validation of force field and simulation set-up by comparison to experimental nuclear magnetic resonance data, such as proton-proton nuclear Overhauser effect (NOE) distance bounds, 3J(HN,HC) coupling constants and backbone N-H or...

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Publication status:
Published

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Publisher copy:
10.1080/08927020701613623

Authors


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Institution:
University of Oxford
Department:
Oxford, MSD, Biochemistry
Role:
Author
Journal:
MOLECULAR SIMULATION
Volume:
33
Issue:
14
Pages:
1143-1154
Publication date:
2007-01-01
DOI:
EISSN:
1029-0435
ISSN:
0892-7022
URN:
uuid:e109eaab-2470-483a-a145-80171853eb2e
Source identifiers:
57768
Local pid:
pubs:57768

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