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ABSTRACT:
SUBMITTER: Wabik J
PROVIDER: S-EPMC3676820 | biostudies-literature | 2013 May
REPOSITORIES: biostudies-literature
Wabik Jacek J Kmiecik Sebastian S Gront Dominik D Kouza Maksim M Koliński Andrzej A
International journal of molecular sciences 20130510 5
We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a model system of protein folding. After reconstructing atomistic details, conformations derived from the CABS simulation were subjected to replica-exchange molecular dynamics simulations with OPLS-AA and AMBER99sb force fields in explicit solvent. Such a combinat ...[more]