Modeling of hydroxyapatite-peptide interaction based on fragment molecular orbital method

Koichiro Kato, Kaori Fukuzawa, Yuji Mochizuki

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


Abstract We have applied the four-body corrected fragment molecular orbital (FMO4) calculations to analyze the interaction between a designed peptide motif (Glu1-Ser2-Gln3-Glu4-Ser5) and the hydroxyapatite (HA) solid mimicked by a cluster model consisting of 1408 atoms. To incorporate statistical fluctuations, a total of 30 configurations were generated through classical molecular dynamics simulation with water molecules and were subjected to FMO4 calculations at the MP2 level. It was found that Ser5 plays a leading role in interacting with the phosphate moieties of HA via charge transfer and also that negatively charged Glu1 and Glu4 provide electrostatic stabilizations with the calcium ions.

Original languageEnglish
Article number32911
Pages (from-to)58-64
Number of pages7
JournalChemical Physics Letters
Publication statusPublished - 2015 Jun 1
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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