Presentation Information
[D-201P]MD simulations of peptide molecules using a machine learning force field based on FMO calculations
○Yoshiharu Mori1, Shuhei Miyakawa2, Koji Okuwaki3, Yuto Komeiji2, Kaori Fukuzawa2, Teruki Honma4, Koichiro Kato5 (1. Kyushu Univ., 2. Univ. of Osaka, 3. JSOL, 4. RIKEN, 5. Kyushu University)
Keywords:
machine learning force field,biomolecules,free energy calculations,graph neural networks