Low-mass molecular dynamics simulation: A simple and generic technique to enhance configurational sampling
•Reducing atomic masses by 10-fold vastly improves sampling in MD simulations.•CLN025 folded in 4 of 10×0.5-μs MD simulations when masses were reduced by 10-fold.•CLN025 folded as early as 96.2ns in 1 of the 4 simulations that captured folding.•CLN025 did not fold in 10×0.5-μs MD simulations when st...
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Veröffentlicht in: | Biochemical and biophysical research communications 2014-09, Vol.452 (3), p.588-592 |
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Format: | Artikel |
Sprache: | eng |
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