期刊
RSC ADVANCES
卷 3, 期 37, 页码 16399-16409出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3ra42437e
关键词
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资金
- EPSRC [EP/I001514/1]
- veski
- Engineering and Physical Sciences Research Council [EP/I001514/1] Funding Source: researchfish
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.
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