[P1-1am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Japanese

[P1-1am-15] How Precisely Can Semiempirical Molecular Orbital Calculations Reproduce Electronic State Fluctuations of Biomolecules? Comparison with high-precision methods toward bio-system analysis.

○Nichika Ozawa¹, Nahoko Kuroki^1,2, Hirotoshi Mori¹ (1. Chuo University, 2. JST ACT-X)

Keywords:

semi-empirical molecular orbital calculations,intermolecular interactions,biomolecules,electronic state fluctuations,assessment