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• W2785189853 abstract "We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion." @default.
• W2785189853 created "2018-02-02" @default.
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• W2785189853 date "2018-03-06" @default.
• W2785189853 modified "2023-10-17" @default.
• W2785189853 title "Calcium ions in aqueous solutions: Accurate force field description aided by <i>ab initio</i> molecular dynamics and neutron scattering" @default.
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• W2785189853 doi "https://doi.org/10.1063/1.5006779" @default.
• W2785189853 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29907056" @default.
• W2785189853 hasPublicationYear "2018" @default.
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