Consequences of the failure of equipartition for the p – V behavior of liquid water and the hydration free energy components of a small protein

Asthagiri, Dilipkumar N.; Valiya Parambathu, Arjun; Beck, Thomas L.

doi:10.1039/D4SC08437C

Consequences of the failure of equipartition for the p – V behavior of liquid water and the hydration free energy components of a small protein

Journal Article · Wed Apr 30 00:00:00 EDT 2025 · Chemical Science

DOI:https://doi.org/10.1039/D4SC08437C· OSTI ID:2540155

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Oak Ridge National Laboratory, One Bethel Valley Road, Oak Ridge, TN 37830, USA
Chemical and Biomolecular Engineering, University of Delaware, Newark, DE 19716, USA

In MD simulations of aqueous systems using a rigid-body description for water molecules, a small time-step is needed to ensure consistent prediction of simulated properties, notably the p – V behavior and thermodynamics of hydration.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2540155

Alternate ID(s):: OSTI ID: 2573436

Journal Information:: Chemical Science, Journal Name: Chemical Science Journal Issue: 17 Vol. 16; ISSN 2041-6520; ISSN CSHCBM

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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