title: Blind protein structure prediction using accelerated free-energy simulations.
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.
authors.affiliation: Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY 11794, USA.
authors.forename: Alberto
authors.identifier: 0000-0002-5054-5338
authors.initials: A
authors.lastname: Perez
authors.affiliation: Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY 11794, USA.
authors.forename: Joseph A
authors.initials: JA
authors.lastname: Morrone
authors.affiliation: Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY 11794, USA.
authors.forename: Emiliano
authors.initials: E
authors.lastname: Brini
authors.affiliation: Department of Chemistry, University of Calgary, Calgary, Alberta T2N 1N4, Canada.
authors.forename: Justin L
authors.initials: JL
authors.lastname: MacCallum
authors.affiliation: Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY 11794, USA.; Department of Chemistry, Stony Brook University, Stony Brook, NY 11794, USA.; Department of Physics Astronomy, Stony Brook University, Stony Brook, NY 11794, USA.
authors.forename: Ken A
authors.initials: KA
authors.lastname: Dill
mesh_terms: D056004:Molecular Dynamics Simulation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D012984:Software
chemical_list: D011506:Proteins
keywords: Protein folding; molecular dynamics; replica exchange; simulations; structure prediction