- Abstract:
-
If molecular dynamics simulations are used to characterize the folding of peptides or proteins, a wide range of conformational states needs to be sampled. This study reports an analysis of peptide simulations to identify the best methods for assessing equilibration and sampling in these systems where there is significant conformational disorder. Four trajectories of a beta peptide in methanol and four trajectories of an alpha peptide in water, each of 5 ns in length, have been studied. Compar...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1002/prot.10144
-
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- Journal:
- Proteins
- Volume:
- 48
- Issue:
- 3
- Pages:
- 487-496
- Publication date:
- 2002-08-05
- DOI:
- EISSN:
-
1097-0134
- ISSN:
-
0887-3585
- URN:
-
uuid:883b40cc-63e0-4cbb-a1eb-8f8fd960d0bf
- Source identifiers:
-
32144
- Local pid:
- pubs:32144
- Copyright date:
- 2002
Journal article
Assessing equilibration and convergence in biomolecular simulations.
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