Molecular dynamics simulations of peptides on calcite surface

Mingjun Yang (1) , Mark Rodger (2) , John Harding (3) , Susan S.L. Stipp (1)

1 Nano-Science Center [Copenhagen]
2 Department of Chemistry
3 Department of Materials Science and Engineering [Sheffield]

A series of Molecular Dynamics (MD) simulations has been carried out to investigate the interaction between peptides and a calcite (1 0 -1 4) 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 peptides and the calcite surface. The results suggest that peptides can control calcite crystallisation and that strong electrostatic interactions between peptides and calcite surfaces dominate the interfacial interactions.

Mots clés: Physical Sciences

Mingjun Yang, Mark Rodger, John Harding, Susan S.L. Stipp. Molecular dynamics simulations of peptides on calcite surface. Molecular Simulation, 2009, 35 (07), pp.547-553. ⟨10.1080/08927020802627399⟩. ⟨hal-00515068⟩