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• W1992938500 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." @default.
• W1992938500 created "2016-06-24" @default.
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• W1992938500 date "2015-06-01" @default.
• W1992938500 modified "2023-10-01" @default.
• W1992938500 title "Modeling of hydroxyapatite–peptide interaction based on fragment molecular orbital method" @default.
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• W1992938500 doi "https://doi.org/10.1016/j.cplett.2015.03.057" @default.
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