On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method
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GobboCiccottiTrout.pdf
Description
Published version
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952.46 KB
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Author(s)
Gobbo, Gianpaolo
Ciccotti, Giovanni
Trout, Bernhardt L.
Date Issued
May 2019
Journal
Journal of Chemical Physics
Publisher
AIP Publishing
Citation
Gobbo, Gianpaolo, et al. “On Computing the Solubility of Molecular Systems Subject to Constraints Using the Extended Einstein Crystal Method.” The Journal of Chemical Physics 150, 20 (May 2019): 201104. © 2019 the Authors
Version
Final published version
Abstract
A method to compute solubilities for molecular systems using atomistic simulations, based on an extension of the Einstein crystal method, has recently been presented [Li et al., J. Chem. Phys. 146, 214110 (2017)]. This methodology is particularly appealing to compute solubilities in cases of practical importance including, but not limited to, solutions where the solute is sparingly soluble and molecules of importance for the pharmaceutical industry, which are often characterized by strong polar interactions and slow relaxation time scales. The mathematical derivation of this methodology hinges on a factorization of the partition function which is not necessarily applicable in the case of a system subject to holonomic molecular constraints. We show here that, although the mathematical procedure to derive it is slightly different, essentially the same mathematical relation for calculating the solubility can be safely applied for computing the solubility of systems subject to constraints, which are the majority of the systems used for practical molecular simulations.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1063/1.5099378
