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Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering
- 1.0491778 - ÚOCHB 2019 RIV US eng J - Journal Article
Martinek, Tomáš - Duboué-Dijon, Elise - Timr, Štěpán - Mason, Philip E. - Baxová, Katarína - Fischer, H. E. - Schmidt, B. - Pluhařová, Eva - Jungwirth, Pavel
Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering.
Journal of Chemical Physics. Roč. 148, č. 22 (2018), č. článku 222813. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GBP208/12/G016; GA ČR GJ17-01982Y
Institutional support: RVO:61388963 ; RVO:61388955
Keywords : solvation structure * chloride-ion * Ca2+
OECD category: Physical chemistry; Physical chemistry (UFCH-W)
Impact factor: 2.997, year: 2018
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.
Permanent Link: http://hdl.handle.net/11104/0285521
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