TY - JOUR
T1 - Modeling of hydroxyapatite-peptide interaction based on fragment molecular orbital method
AU - Kato, Koichiro
AU - Fukuzawa, Kaori
AU - Mochizuki, Yuji
N1 - Funding Information:
This work was supported by the ‘Strategic Programs Innovative Research’ (SPIRE) (Field 4 – Industrial Innovation) project at the Institute of Industrial Science (IIS) of the University of Tokyo and also partly by the SFR-aid of Rikkyo University. KF and YM acknowledge Prof. Chisachi Kato (IIS) for his continuous encouragement and support. The authors are grateful to Dr. Kiyotaka Shiba (Japanese Foundation for Cancer Research) for fruitful discussions on this work in relation with his works [25,26] . Prof. Shigenori Tanaka (Kobe University) and Dr. Yoshio Okiyama (RIKEN, Yokohama) are acknowledged for helping of the SCIFIE evaluations [49] . Finally, YM thanks Dr. Yuto Komeiji for critical comments on the manuscript.
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015/6/1
Y1 - 2015/6/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84928727277&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84928727277&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2015.03.057
DO - 10.1016/j.cplett.2015.03.057
M3 - Article
AN - SCOPUS:84928727277
SN - 0009-2614
VL - 629
SP - 58
EP - 64
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 32911
ER -