Physics – Biological Physics
Scientific paper
2008-09-22
Physics
Biological Physics
Scientific paper
There is significant interest in rapid protein simulations because of the time-scale limitations of all-atom methods. Exploiting the low cost and great availability of computer memory, we report a Monte Carlo technique for incorporating fully flexible atomistic protein components (e.g., peptide planes) into protein models without compromising sampling speed or statistical rigor. Building on existing approximate methods (e.g., Rosetta), the technique uses pre-generated statistical libraries of all-atom components which are swapped with the corresponding protein components during a simulation. The simple model we study consists of the three all-atom backbone residues -- Ala, Gly, and Pro -- with structure-based (Go-like) interactions. For the five different proteins considered in this study, LBMC can generate at least 30 statistically independent configurations in about a month of single CPU time. Minimal additional cost is required to add residue-specific interactions.
Bhatt Divesh
Cashman Derek J.
Mamonov Artem B.
Zuckerman Daniel M.
No associations
LandOfFree
A library-based Monte Carlo technique enables rapid equilibrium sampling of a protein model with atomistic components does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with A library-based Monte Carlo technique enables rapid equilibrium sampling of a protein model with atomistic components, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A library-based Monte Carlo technique enables rapid equilibrium sampling of a protein model with atomistic components will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-326471