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Issue 37, 2013
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Aqueous citrate: a first-principles and force-field molecular dynamics study

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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

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Publication details

The article was received on 16 May 2013, accepted on 09 Jul 2013 and first published on 10 Jul 2013


Article type: Paper
DOI: 10.1039/C3RA42437E
Citation: RSC Adv., 2013,3, 16399-16409
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    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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