Heavy Water Models for Classical Molecular Dynamics: Effective Inclusion of Nuclear Quantum Effects

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F21%3A00542599" target="_blank" >RIV/61388963:_____/21:00542599 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.jpcb.1c02235" target="_blank" >https://doi.org/10.1021/acs.jpcb.1c02235</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.1c02235" target="_blank" >10.1021/acs.jpcb.1c02235</a>

Result language
angličtina
Original language name
Heavy Water Models for Classical Molecular Dynamics: Effective Inclusion of Nuclear Quantum Effects
Original language description
In the spirit of the Feymann-Hibbs approach, we develop here two water models for classical molecular dynamics by fitting experimental differences between H2O and D2O. We show that a 3-site SPCE-based model accurately reproduces differences between properties of the two water isotopes, with a 4-site TIP4P-2005/based model in addition capturing also the absolute values of key properties of heavy water.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GX19-26854X" target="_blank" >GX19-26854X: Concert of lipids, ions, and proteins in cell membrane dynamics and function</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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