Issue 37, 2013

Aqueous citrate: a first-principles and force-field molecular dynamics study

Abstract

Great advances have been made in the fields of biomolecular and bio-interfacial simulation in recent years. One of the current limitations of such studies when modeling these systems, however, is the lack of suitable, published force-fields for citrate; an anion often present either as a buffering agent, eluent or nanoparticle capping ligand. Here we develop a force-field for citrate using data from first-principles simulations carried out under aqueous conditions. Our force-field is further validated against electronic structure theory calculations carried out at the MP2/6-31G* level of theory. Extended force-field-based molecular dynamics simulations of citrate in solution, using our new force-field parameters, offer a unique insight into the influence of co-ordinating Na+ counterions on the aqueous structure of citrate.

Graphical abstract: Aqueous citrate: a first-principles and force-field molecular dynamics study

Supplementary files

Article information

Article type
Paper
Submitted
16 May 2013
Accepted
09 Jul 2013
First published
10 Jul 2013

RSC Adv., 2013,3, 16399-16409

Aqueous citrate: a first-principles and force-field molecular dynamics study

L. B. Wright, P. M. Rodger and T. R. Walsh, RSC Adv., 2013, 3, 16399 DOI: 10.1039/C3RA42437E

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