速報
タンパク質に関する FMO-DPD シミュレーション用パラメータ算定と試行
キーワード:
Fragment Molecular Orbital,
FMO,
Dissipative Particle Dynamics,
DPD,
Protein Folding,
Chignolin
2023 年 22 巻 2 号 p. 15-17
詳細
2023 年 22 巻 2 号 p. 15-17
We have been promoting a project to evaluate the set of effective interaction parameters used in dissipative particle dynamics (DPD) simulations for all amino acid residues covering various proteins, based on fragment molecular orbital (FMO) calculations. This simulation protocol has been termed FMO-DPD. Here we report a test application to the folding problem of Chignolin and Superchignolin with hairpin structures, where 7 amino acid residues were considered.
