Abstract
We report a key proof of principle of a new acceleration method [Modeling Employing Limited Data (MELD)] for predicting protein structures by molecular dynamics simulation. It shows that such Boltzmann-satisfying techniques are now sufficiently fast and accurate to predict native protein structures in a limited test within the Critical Assessment of Structure Prediction (CASP) community-wide blind competition.
- Protein folding
- structure prediction
- molecular dynamics
- replica exchange
- simulations
- Copyright © 2016, The Authors
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