Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00491778" target="_blank" >RIV/61388955:_____/18:00491778 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/18:00491778
Result on the web
<a href="http://dx.doi.org/10.1063/1.5006779" target="_blank" >http://dx.doi.org/10.1063/1.5006779</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.5006779" target="_blank" >10.1063/1.5006779</a>
Alternative languages
Result language
angličtina
Original language name
Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
148
Issue of the periodical within the volume
22
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
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UT code for WoS article
000435446400019
EID of the result in the Scopus database
2-s2.0-85043317586