- Abstract:
-
In the current report, we provide a quantitative analysis of the convergence of the sampling of conformational space accomplished in molecular dynamics simulations of membrane proteins of duration in the order of 10 nanoseconds. A set of proteins of diverse size and topology is considered, ranging from helical pores such as gramicidin and small beta-barrels such as OmpT, to larger and more complex structures such as rhodopsin and FepA. Principal component analysis of the C(alpha)-atom traject...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1002/prot.20257
-
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- Journal:
- Proteins
- Volume:
- 57
- Issue:
- 4
- Pages:
- 783-791
- Publication date:
- 2004-12-05
- DOI:
- EISSN:
-
1097-0134
- ISSN:
-
0887-3585
- URN:
-
uuid:35860ca1-f57d-4bd5-9b06-a8e402963818
- Source identifiers:
-
100459
- Local pid:
- pubs:100459
- Language:
- English
- Keywords:
- Copyright date:
- 2004
Journal article
Conformational sampling and dynamics of membrane proteins from 10-nanosecond computer simulations.
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