Yang, Mingjun, Rodger, P. Mark, Harding, John H. and Stipp, S. L. S. (2009) Molecular dynamics simulations of peptides on calcite surface. In: CCP5 Annual Conference on Surfaces and Interfaces, London Sch Econom, London, England, 2008. Published in: Molecular Simulation, Vol.35 (No.7). pp. 547-553. doi:10.1080/08927020802627399 ISSN 0892-7022.

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Abstract

A series of molecular dynamics (MD) simulations has been carried out to investigate the interaction between peptides and a calcite [image omitted] surface in water. A 16-amino acid and a 17-amino acid peptide have been built and three different configurations for each peptide are used as starting configurations. The dynamic behaviour of these peptides has been investigated by calculating their radii of gyration and distribution of dihedral angles. For comparison, the simulations of peptides in vacuum and water have also been carried out. The simulations indicate that these peptides generally have strong interactions with the calcite surface and the peptides changed their configuration to favour this interfacial interaction. Continuum electrostatic calculations based on the Poisson-Boltzmann Equation (PBE) have also confirmed strong electrostatic interactions between the peptides and the calcite surface. The results suggest that the peptides can control calcite crystallisation and that the strong electrostatic interactions between the peptides and the calcite surfaces dominate the interfacial interactions.

Item Type:	Conference Item (Paper)
Subjects:	Q Science > QD Chemistry Q Science > QC Physics
Divisions:	Faculty of Science, Engineering and Medicine > Science > Chemistry
Journal or Publication Title:	Molecular Simulation
Publisher:	Taylor & Francis Inc.
ISSN:	0892-7022
Official Date:	2009
Dates:	Date Event 2009 Published
Volume:	Vol.35
Number:	No.7
Number of Pages:	7
Page Range:	pp. 547-553
DOI:	10.1080/08927020802627399
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC), Maersk Olie og Gas
Grant number:	GR/S80103/01
Conference Paper Type:	Paper
Title of Event:	CCP5 Annual Conference on Surfaces and Interfaces
Type of Event:	Conference
Location of Event:	London Sch Econom, London, England
Date(s) of Event:	2008

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