New paper published in the Journal of Physical Chemistry B: Improving Condensed-Phase Water Dynamics with Explicit Nuclear Quantum Effects: The Polarizable Q-AMOEBA Force Field. N. Mauger, T. Plรฉ, L. Lagardรจre, S. Huppert, J.-P. Piquemal, J. Phys. Chem. B, 2022, 126, 43, 8813โ8826
https://doi.org/10.1021/acs.jpcb.2c04454
๐-๐๐๐๐๐๐ ๐๐ฑ๐ฉ๐ฅ๐ข๐๐ข๐ญ๐ฅ๐ฒ ๐๐๐๐จ๐ฎ๐ง๐ญ๐ฌ ๐๐จ๐ซ ๐ง๐ฎ๐๐ฅ๐๐๐ซ ๐ช๐ฎ๐๐ง๐ญ๐ฎ๐ฆ ๐๐๐๐๐๐ญ๐ฌ (๐๐๐๐ฌ) ๐๐ญ ๐ ๐๐จ๐ฆ๐ฉ๐ฎ๐ญ๐๐ญ๐ข๐จ๐ง๐๐ฅ ๐๐จ๐ฌ๐ญ ๐ญ๐ก๐๐ญ ๐ข๐ฌ ๐๐จ๐ฆ๐ฉ๐๐ซ๐๐๐ฅ๐ ๐ญ๐จ ๐๐ฅ๐๐ฌ๐ฌ๐ข๐๐๐ฅ ๐ฆ๐จ๐ฅ๐๐๐ฎ๐ฅ๐๐ซ ๐๐ฒ๐ง๐๐ฆ๐ข๐๐ฌ. The model is shown to accurately reproduce ๐๐จ๐ญ๐ก ๐ ๐๐ฌ-๐ฉ๐ก๐๐ฌ๐ ๐๐ง๐ ๐๐จ๐ง๐๐๐ง๐ฌ๐๐-๐ฉ๐ก๐๐ฌ๐ ๐ฉ๐ซ๐จ๐ฉ๐๐ซ๐ญ๐ข๐๐ฌ, notably improving the original AMOEBA water model and also providing ๐ข๐ฆ๐ฉ๐ซ๐จ๐ฏ๐๐ ๐ข๐ง๐๐ซ๐๐ซ๐๐ ๐ฌ๐ฉ๐๐๐ญ๐ซ๐จ๐ฌ๐๐จ๐ฉ๐ฒ ๐ฉ๐ซ๐๐๐ข๐๐ญ๐ข๐จ๐ง ๐๐๐ฉ๐๐๐ข๐ฅ๐ข๐ญ๐ข๐๐ฌ. Since Q-AMOEBA simulations can be performed at near classical computational cost using the Tinker-HP package (https://tinker-hp.org), Q-AMOEBA can be extended to organic molecules, proteins, and nucleic acids opening the possibility for the large-scale study of the importance of NQEs in biophysics.
Funding from the European Research Council (ERC) (project EMC2) and supercomputer time from GENCI. Nice collaboration with Simon Huppert (INSP, Sorbonne Universitรฉ & Centre national de la recherche scientifique), Thomas Plรฉ and Louis Lagardรจre.
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