Theoretical approaches for dynamical ordering of biomolecular systems

• Published in: Biochimica et biophysica acta Vol. 1862; no. 2; pp. 212 - 228
• Main Authors: Okumura, Hisashi, Higashi, Masahiro, Yoshida, Yuichiro, Sato, Hirofumi, Akiyama, Ryo
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.02.2018
• Subjects: All-atom model; biochemical compounds; chemical reactions; Coarse-grained model; electrons; equations; Integral equation theory; liquids; Molecular dynamics; QM/MM method; quantum mechanics; Molecular dynamics; Integral equation theory; QM/MM method; All-atom model; Coarse-grained model

Living systems are characterized by the dynamic assembly and disassembly of biomolecules. The dynamical ordering mechanism of these biomolecules has been investigated both experimentally and theoretically. The main theoretical approaches include quantum mechanical (QM) calculation, all-atom (AA) mod...