Nuclear Quantum Effect on the Intermolecular Hydrogen Bond of Acetic Acid − phosphorous Acid Anion Cluster: an <b><i>ab initio</i></b> Path Integral Molecular Dynamics Study

• KAWASHIMA Yukio

  RIKEN Advanced Institute for Computational Science 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe,650-0047 Japan

• SAWADA Keisuke

  RIKEN Advanced Institute for Computational Science 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe,650-0047 Japan

• NAKAJIMA Takahito

  RIKEN Advanced Institute for Computational Science 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe,650-0047 Japan

• TACHIKAWA Masanori

  Graduate School of Nanobioscience, Yokohama City University Seto 22-2, Kanazawa-ku, Yokohama, Japan

Bibliographic Information

Other Title

• 酢酸－リン酸アニオンクラスターの分子間水素結合における核の量子揺らぎの効果に関する理論的研究
• Nuclear quantum effect on the intermolecular hydrogen bond of acetic acid–phosphorous acid anion cluster: an ab initio path integral molecular dynamics study

Abstract

We elucidated the nuclear quantum effect on the intermolecular hydrogen bond of the acetic acid − phosphorous acid anion cluster system, a model system of periplasmic phosphate binding protein (PPBP) which is reported to have a low barrier hydrogen bond (LBHB), employing a multiscale parallel program platform for highly efficient simulation on high performance computers developed by combining a molecular science program NTChem and path integral molecular dynamics (PIMD) method. We analyzed the model system with one intermolecular hydrogen bond and found that the proton in the hydrogen bond is localized to heavy atoms on both ends as seen in typical hydrogen in the classical simulation, treating the nucleus with classical point charges. On the other hand, the proton delocalized in the center region of the hydrogen bond was found in the quantum simulation taking nuclear fluctuation effect into account. The intermolecular hydrogen bond in the acetic acid − phosphorous acid anion cluster system showed the same tendency with LBHB.

Journal

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 15 (5), 203-209, 2016

  Society of Computer Chemistry, Japan

Keywords

• Low barrier hydrogen bond (LBHB)
• First principles calculation
• Nuclear quantum effect
• Path integral molecular dynamics (PIMD) simulation
• Periplasmic phosphate binding protein (PPBP)

Details

• CRID: 1390282680155063296
• NII Article ID: 130006892715
• DOI: 10.2477/jccj.2016-0043
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/15/5/15_2016-0043/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed