Accelerating the identification of informative reduced representations of proteins with deep learning for graphs

Federico Errica
Federico Errica
Marco Giulini
Marco Giulini
Roberto Menichetti
Roberto Menichetti
Raffaello Potestio
Raffaello Potestio
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Abstract:

The limits of molecular dynamics (MD) simulations of macromolecules are steadily pushed forward by the relentless developments of computer architectures and algorithms. This explosion in the number and extent (in size and time) of MD trajectories induces the need of automated and transferable methods to rationalise the raw data and make...More

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