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ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level.
Simone Marsili
Giorgio Federico Signorini
Riccardo Chelli
Massimo Marchi
Piero Procacci
Published in:
J. Comput. Chem. (2010)
Keyphrases
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molecular dynamics
free energy
high performance computing
scientific data
molecular dynamics simulations
neural network
model selection
distributed systems
numerical simulations
fault tolerance
protein folding