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

Japanese

[P1-1am-09] Prediction of pH dependence of peptides containing acidic residues by the configuration-selection constant pH (CS-CpH) method

Fuka Inagaki¹, ○Yukichi Kitamura², Haruka Yotsuya¹, Masataka Nagaoka^1,3 (1. Grad. of Info., Nagoya Univ., 2. Engin., Shizuoka Univ., 3. FVC Research Center, Nagoya Univ.)

Keywords:

Configuration-selection Constant pH method,peptide,protonation state (PS) transition model,aspartic acid,Molecular Dynamics (MD) simulation