Presentation Information
[D-206P]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