Assessing equilibration and convergence in biomolecular simulations.
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 wher...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2002
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