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Outer membrane proteins: comparing X-ray and NMR structures by MD simulations in lipid bilayers.

Abstract:

The structures of three bacterial outer membrane proteins (OmpA, OmpX and PagP) have been determined by both X-ray diffraction and NMR. We have used multiple (7 x 15 ns) MD simulations to compare the conformational dynamics resulting from the X-ray versus the NMR structures, each protein being simulated in a lipid (DMPC) bilayer. Conformational drift was assessed via calculation of the root mean square deviation as a function of time. On this basis the 'quality' of the starting structure seem...

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Publication status:
Published

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Publisher copy:
10.1007/s00249-007-0185-8

Authors


Grottesi, A More by this author
Sansom, MS More by this author
Journal:
European biophysics journal : EBJ
Volume:
37
Issue:
2
Pages:
131-141
Publication date:
2008-02-05
DOI:
EISSN:
1432-1017
ISSN:
0175-7571
URN:
uuid:a2e57e93-8803-40f0-9255-474f29ddb996
Source identifiers:
100832
Local pid:
pubs:100832

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