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, 8813โ€“8826

๐-๐€๐Œ๐Ž๐„๐๐€ ๐ž๐ฑ๐ฉ๐ฅ๐ข๐œ๐ข๐ญ๐ฅ๐ฒ ๐š๐œ๐œ๐จ๐ฎ๐ง๐ญ๐ฌ ๐Ÿ๐จ๐ซ ๐ง๐ฎ๐œ๐ฅ๐ž๐š๐ซ ๐ช๐ฎ๐š๐ง๐ญ๐ฎ๐ฆ ๐ž๐Ÿ๐Ÿ๐ž๐œ๐ญ๐ฌ (๐๐๐„๐ฌ) ๐š๐ญ ๐š ๐œ๐จ๐ฆ๐ฉ๐ฎ๐ญ๐š๐ญ๐ข๐จ๐ง๐š๐ฅ ๐œ๐จ๐ฌ๐ญ ๐ญ๐ก๐š๐ญ ๐ข๐ฌ ๐œ๐จ๐ฆ๐ฉ๐š๐ซ๐š๐›๐ฅ๐ž ๐ญ๐จ ๐œ๐ฅ๐š๐ฌ๐ฌ๐ข๐œ๐š๐ฅ ๐ฆ๐จ๐ฅ๐ž๐œ๐ฎ๐ฅ๐š๐ซ ๐๐ฒ๐ง๐š๐ฆ๐ข๐œ๐ฌ. The model is shown to accurately reproduce ๐›๐จ๐ญ๐ก ๐ ๐š๐ฌ-๐ฉ๐ก๐š๐ฌ๐ž ๐š๐ง๐ ๐œ๐จ๐ง๐๐ž๐ง๐ฌ๐ž๐-๐ฉ๐ก๐š๐ฌ๐ž ๐ฉ๐ซ๐จ๐ฉ๐ž๐ซ๐ญ๐ข๐ž๐ฌ, notably improving the original AMOEBA water model and also providing ๐ข๐ฆ๐ฉ๐ซ๐จ๐ฏ๐ž๐ ๐ข๐ง๐Ÿ๐ซ๐š๐ซ๐ž๐ ๐ฌ๐ฉ๐ž๐œ๐ญ๐ซ๐จ๐ฌ๐œ๐จ๐ฉ๐ฒ ๐ฉ๐ซ๐ž๐๐ข๐œ๐ญ๐ข๐จ๐ง ๐œ๐š๐ฉ๐š๐›๐ข๐ฅ๐ข๐ญ๐ข๐ž๐ฌ. Since Q-AMOEBA simulations can be performed at near classical computational cost using the Tinker-HP package (, 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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