Building Water Models Compatible with Charge Scaling Molecular Dynamics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00584968" target="_blank" >RIV/61388963:_____/24:00584968 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.jpclett.4c00344" target="_blank" >https://doi.org/10.1021/acs.jpclett.4c00344</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpclett.4c00344" target="_blank" >10.1021/acs.jpclett.4c00344</a>
Alternative languages
Result language
angličtina
Original language name
Building Water Models Compatible with Charge Scaling Molecular Dynamics
Original language description
Charge scaling has proven to be an efficient way to account in a mean-field manner for electronic polarization by aqueous ions in force field molecular dynamics simulations. However, commonly used water models with dielectric constants over 50 are not consistent with this approach leading to “overscaling“, i.e., generally too weak ion-ion interactions. Here, we build water models fully compatible with charge scaling, i.e., having the correct low-frequency dielectric constant of about 45. To this end, we employ advanced optimization and machine learning schemes in order to explore the vast parameter space of four-site water models efficiently. As an a priori unwarranted positive result, we find a sizable range of force field parameters that satisfy the above dielectric constant constraint providing at the same time accuracy with respect to experimental data comparable with the best existing four-site water models such as TIP4P/2005, TIP4P-FB, or OPC. The present results thus open the way to the development of a consistent charge scaling force field for modeling ions in aqueous solutions.
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
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
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 Physical Chemistry Letters
ISSN
1948-7185
e-ISSN
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Volume of the periodical
15
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
2922-2928
UT code for WoS article
001181197200001
EID of the result in the Scopus database
2-s2.0-85187328255