Kenichiro Takaba | DeepAI

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research

∙ 07/13/2023

Espaloma-0.3.0: Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

Molecular mechanics (MM) force fields – the models that characterize the...

0 Kenichiro Takaba, et al. ∙

research

∙ 02/14/2023

EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment

Atomic partial charges are crucial parameters in molecular dynamics (MD)...

0 Yuanqing Wang, et al. ∙

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