Blind protein structure prediction using accelerated free-energy simulations

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...

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Detalles Bibliográficos
Autores principales: Perez, Alberto, Morrone, Joseph A., Brini, Emiliano, MacCallum, Justin L., Dill, Ken A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Association for the Advancement of Science 2016
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5106196/
https://www.ncbi.nlm.nih.gov/pubmed/27847872
http://dx.doi.org/10.1126/sciadv.1601274
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author Perez, Alberto
Morrone, Joseph A.
Brini, Emiliano
MacCallum, Justin L.
Dill, Ken A.
author_facet Perez, Alberto
Morrone, Joseph A.
Brini, Emiliano
MacCallum, Justin L.
Dill, Ken A.
author_sort Perez, Alberto
collection PubMed
description 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.
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spelling pubmed-51061962016-11-15 Blind protein structure prediction using accelerated free-energy simulations Perez, Alberto Morrone, Joseph A. Brini, Emiliano MacCallum, Justin L. Dill, Ken A. Sci Adv Research Articles 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. American Association for the Advancement of Science 2016-11-11 /pmc/articles/PMC5106196/ /pubmed/27847872 http://dx.doi.org/10.1126/sciadv.1601274 Text en Copyright © 2016, The Authors http://creativecommons.org/licenses/by-nc/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution-NonCommercial license (http://creativecommons.org/licenses/by-nc/4.0/) , 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.
spellingShingle Research Articles
Perez, Alberto
Morrone, Joseph A.
Brini, Emiliano
MacCallum, Justin L.
Dill, Ken A.
Blind protein structure prediction using accelerated free-energy simulations
title Blind protein structure prediction using accelerated free-energy simulations
title_full Blind protein structure prediction using accelerated free-energy simulations
title_fullStr Blind protein structure prediction using accelerated free-energy simulations
title_full_unstemmed Blind protein structure prediction using accelerated free-energy simulations
title_short Blind protein structure prediction using accelerated free-energy simulations
title_sort blind protein structure prediction using accelerated free-energy simulations
topic Research Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5106196/
https://www.ncbi.nlm.nih.gov/pubmed/27847872
http://dx.doi.org/10.1126/sciadv.1601274
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AT maccallumjustinl blindproteinstructurepredictionusingacceleratedfreeenergysimulations
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