BiophysicsJournal of Chemical Theory and ComputationPeer-reviewed
Quantifying Unbiased Conformational Ensembles from Biased Simulations Using ShapeGMM
Subarna Sasmal, Triasha Pal, Glen M. Hocky, Martin McCullagh
This paper introduces frame-weighted shapeGMM to quantify unbiased biomolecular conformational ensembles from biased simulations, showing improved accuracy in thermodynamic property calculations and structural transitions.
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