A Deep Graph Network–Enhanced Sampling Approach to Efficiently Explore the Space of Reduced Representations of Proteins

A Deep Graph Network–Enhanced Sampling Approach to Efficiently Explore the Space of Reduced Representations of Proteins

The limits of molecular dynamics (MD) simulations of macromolecules are steadily pushed forward by the relentless development of computer architectures and algorithms. The consequent explosion in the number and extent of MD trajectories induces the need for automated methods to rationalize the raw d...

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Bibliographic Details
Main Authors: Federico Errica, Marco Giulini, Davide Bacciu, Roberto Menichetti, Alessio Micheli, Raffaello Potestio
Format: Article
Language:English
Published: Frontiers Media S.A. 2021-04-01
Series:Frontiers in Molecular Biosciences
Subjects:
molecular dynamics
coarse-grained methods
mapping entropy
deep learning
neural networks for graphs
neural networks
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2021.637396/full

Internet

https://www.frontiersin.org/articles/10.3389/fmolb.2021.637396/full

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