[A7] Oral A7

9:30 AM - 9:45 AM JST(12:30 AM - 12:45 AM UTC)

[A-303S] ML/MM toolkit: end-to-end workflow from enzyme-substrate complexes to activation energies with MLIPs

○Takuto Ohmura¹, Tohru Terada¹ (1. Dept. of Biotechnol., Grad. Sch. of Agri and Life Science., The Univ. of Tokyo.)

Keywords:

QM/MM,Machine learning interatomic potential,Enzyme