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Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls.
Eleonora Ricci
George Giannakopoulos
Vangelis Karkaletsis
Doros N. Theodorou
Niki Vergadou
Published in:
SETN (2022)
Keyphrases
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coarse grained
fine grained
hiv protease
molecular dynamics
protein structure prediction
protein sequences
protein folding
artificial intelligence
molecular dynamics simulations
three dimensional
high level
higher order
shared memory