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• W2904693377 endingPage "1078" @default.
• W2904693377 startingPage "1065" @default.
• W2904693377 abstract "Classical nonpolarizable water models play a crucial role in computer simulations due to their simplicity and computational efficiency. However, the neglect of explicit polarization can jeopardize their accuracy and predictive capabilities, particularly for properties that involve a change in electrostatic environment (e.g., phase changes). In order to mitigate this intrinsic shortcoming, highly simplified analytical polarization corrections describing the distortion of the molecular dipole are commonly applied in force field development and validation. In this paper, we perform molecular dynamics simulations and thermodynamic integration to show that applying the current state-of-the-art polarization corrections leads to a systematic inability of current nonpolarizable water models to simultaneously predict the experimental enthalpy of vaporization and hydration free energy. We go on to extend existing theories of polarization and combine them with data from recent ab initio molecular dynamics simulations to obtain a better estimate of the real contribution of polarization to phase-change energies and free energies. Our results show that for strongly polar molecules like water, the overall polarization correction is close to zero, resulting from a cancellation of multipole distortion and purely electronic polarization effects. In light of these findings, we suggest that parametrization of classical nonpolarizable models of water should be revisited in an attempt to simultaneously describe phase-change energetics and other thermodynamic and structural properties of the liquid." @default.
• W2904693377 created "2018-12-22" @default.
• W2904693377 creator A5078230031 @default.
• W2904693377 creator A5088123615 @default.
• W2904693377 date "2018-12-16" @default.
• W2904693377 modified "2023-10-06" @default.
• W2904693377 title "Polarization Corrections and the Hydration Free Energy of Water" @default.
• W2904693377 cites W1491824558 @default.
• W2904693377 cites W1516706059 @default.
• W2904693377 cites W1537479324 @default.
• W2904693377 cites W1964407030 @default.
• W2904693377 cites W1969523856 @default.
• W2904693377 cites W1970326954 @default.
• W2904693377 cites W1971346858 @default.
• W2904693377 cites W1976298981 @default.
• W2904693377 cites W1976499671 @default.
• W2904693377 cites W1978929794 @default.
• W2904693377 cites W1981021420 @default.
• W2904693377 cites W1984290676 @default.
• W2904693377 cites W1986938998 @default.
• W2904693377 cites W1989781471 @default.
• W2904693377 cites W1996156386 @default.
• W2904693377 cites W1996308767 @default.
• W2904693377 cites W1997151511 @default.
• W2904693377 cites W1997250922 @default.
• W2904693377 cites W2000456051 @default.
• W2904693377 cites W2001041504 @default.
• W2904693377 cites W2011920605 @default.
• W2904693377 cites W2012214628 @default.
• W2904693377 cites W2013491487 @default.
• W2904693377 cites W2013883627 @default.
• W2904693377 cites W2014563681 @default.
• W2904693377 cites W2016252483 @default.
• W2904693377 cites W2017544790 @default.
• W2904693377 cites W2019657469 @default.
• W2904693377 cites W2020546548 @default.
• W2904693377 cites W2023230440 @default.
• W2904693377 cites W2024149153 @default.
• W2904693377 cites W2024726841 @default.
• W2904693377 cites W2025625972 @default.
• W2904693377 cites W2027639883 @default.
• W2904693377 cites W2039588355 @default.
• W2904693377 cites W2048643715 @default.
• W2904693377 cites W2049109496 @default.
• W2904693377 cites W2049475242 @default.
• W2904693377 cites W2053293614 @default.
• W2904693377 cites W2060212880 @default.
• W2904693377 cites W2060933349 @default.
• W2904693377 cites W2064105358 @default.
• W2904693377 cites W2065053716 @default.
• W2904693377 cites W2065297533 @default.
• W2904693377 cites W2066182614 @default.
• W2904693377 cites W2066690664 @default.
• W2904693377 cites W2067174909 @default.
• W2904693377 cites W2067200099 @default.
• W2904693377 cites W2069002738 @default.
• W2904693377 cites W2071063461 @default.
• W2904693377 cites W2073658284 @default.
• W2904693377 cites W2074117796 @default.
• W2904693377 cites W2076308231 @default.
• W2904693377 cites W2084391906 @default.
• W2904693377 cites W2085859531 @default.
• W2904693377 cites W2087514108 @default.
• W2904693377 cites W2087596773 @default.
• W2904693377 cites W2092735708 @default.
• W2904693377 cites W2092956715 @default.
• W2904693377 cites W2093021165 @default.
• W2904693377 cites W2093614208 @default.
• W2904693377 cites W2103945336 @default.
• W2904693377 cites W2107572441 @default.
• W2904693377 cites W2108102848 @default.
• W2904693377 cites W2108987133 @default.
• W2904693377 cites W2110479326 @default.
• W2904693377 cites W2116156581 @default.
• W2904693377 cites W2123768693 @default.
• W2904693377 cites W2124893777 @default.
• W2904693377 cites W2128551983 @default.
• W2904693377 cites W2147216739 @default.
• W2904693377 cites W2154904614 @default.
• W2904693377 cites W2155858732 @default.
• W2904693377 cites W2155959514 @default.
• W2904693377 cites W2167982069 @default.
• W2904693377 cites W2168654594 @default.
• W2904693377 cites W2169527365 @default.
• W2904693377 cites W2171697771 @default.
• W2904693377 cites W2277249624 @default.
• W2904693377 cites W2317382327 @default.
• W2904693377 cites W2323237886 @default.
• W2904693377 cites W2325996472 @default.
• W2904693377 cites W2326203395 @default.
• W2904693377 cites W2329432171 @default.
• W2904693377 cites W2329832179 @default.
• W2904693377 cites W2332585623 @default.
• W2904693377 cites W2461609727 @default.
• W2904693377 cites W2560233715 @default.
• W2904693377 cites W2562623285 @default.
• W2904693377 cites W2565654246 @default.
• W2904693377 cites W2589948472 @default.

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