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Espaloma-0.3.0: Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond.
Kenichiro Takaba
Iván Pulido
Mike Henry
Hugo MacDermott-Opeskin
John D. Chodera
Yuanqing Wang
Published in:
CoRR (2023)
Keyphrases
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drug design
molecular dynamics
molecular dynamics simulations
drug discovery
force field
protein protein
virtual screening
three dimensional
mutual information
image sequences
protein sequences
protein structure
protein structure prediction