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Exploring the Parameter Space of the Coarse-Grained UNRES Force Field by Random Search: Selecting a Transferable Medium-Resolution Force Field

We explored the energy-parameter space of our coarse-grained UNRES force field for large-scale ab initio simulations of protein folding, to obtain good initial approximations for hierarchical optimization of the force field with new virtual-bond-angle bending and side-chain-rotamer potentials which...

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Hlavní autoři: HE, YI, XIAO, YI, LIWO, ADAM, SCHERAGA, HAROLD A.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2009
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC2760447/
https://ncbi.nlm.nih.gov/pubmed/19242966
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21215
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