Extension of Spin-Flip Type Density-Functional Tight Binding to Dynamics Simulations and Application to Photoisomerization of a Photoactive Protein Chromophore

Toshiki Morioka

Presentation information

Academic Program [Oral A]

02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry » Oral A

[A02-2am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sat. Mar 20, 2021 9:00 AM - 11:00 AM Room 2 (Online Meeting)

Chair:Yasuteru Shigeta, Nobuyuki Matubayasi, Masanori Tachikawa

9:10 AM - 9:20 AM

[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