CSJ Annual Meeting

The 101st CSJ Annual Meeting

Mar 19 - Mar 22, 2021Online Meeting

The 101st CSJ Annual Meeting

The 101st CSJ Annual Meeting

Mar 19 - Mar 22, 2021Online Meeting

[A02-2am-02]Extension of Spin-Flip Type Density-Functional Tight Binding to Dynamics Simulations and Application to Photoisomerization of a Photoactive Protein Chromophore

^○Toshiki Morioka¹, Hiroki Uratani², Takeshi Yoshikawa³, Hiromi Nakai^2,4,5(1. Sch. Adv. Sci. Eng., Waseda Univ., 2. Grad. Sch. Adv. Sci. Eng., Waseda Univ., 3. Fac. Pharmac. Sci., Toho Univ., 4. WISE, Waseda Univ., 5. ESICB, Kyoto Univ.)

[Lang.] Japanese

Keywords:

Density-functional tight binding,Molecular Dynamics,Analytical energy gradient,Photoactive protein