Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

0491778 - ÚOCHB 2019 RIV US eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR(CZ) GBP208/12/G016; GA ČR GJ17-01982Y
Institucionální podpora: RVO:61388963 ; RVO:61388955
Klíčová slova: solvation structure * chloride-ion * Ca2+
Obor OECD: Physical chemistry; Physical chemistry (UFCH-W)
Impakt faktor: 2.997, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0285521