Research ArticleBIOCHEMISTRY

Blind protein structure prediction using accelerated free-energy simulations

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Science Advances  11 Nov 2016:
Vol. 2, no. 11, e1601274
DOI: 10.1126/sciadv.1601274


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

This is an open-access article distributed under the terms of the Creative Commons Attribution-NonCommercial license, which permits use, distribution, and reproduction in any medium, so long as the resultant use is not for commercial advantage and provided the original work is properly cited.

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