Using MD Simulations To Calculate How Solvents Modulate Solubility

Journal of Chemical Theory and Computation
Shuai LiuDavid L Mobley

Abstract

Here, our interest is in predicting solubility in general, and we focus particularly on predicting how the solubility of particular solutes is modulated by the solvent environment. Solubility in general is extremely important, both for theoretical reasons - it provides an important probe of the balance between solute-solute and solute-solvent interactions - and for more practical reasons, such as how to control the solubility of a given solute via modulation of its environment, as in process chemistry and separations. Here, we study how the change of solvent affects the solubility of a given compound. That is, we calculate relative solubilities. We use MD simulations to calculate relative solubility and compare our calculated values with experiment as well as with results from several other methods, SMD and UNIFAC, the latter of which is commonly used in chemical engineering design. We find that straightforward solubility calculations based on molecular simulations using a general small-molecule force field outperform SMD and UNIFAC both in terms of accuracy and coverage of the relevant chemical space.

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Citations

Jun 9, 2016·The Journal of Physical Chemistry. B·Maksim MisinMaxim V Fedorov
Jul 20, 2016·Journal of Chemical Theory and Computation·Caitlin C BannanDavid L Mobley
Aug 28, 2016·Journal of Computer-aided Molecular Design·Sebastian Diaz-RodriguezAndrew S Paluch
Sep 30, 2016·Journal of Computer-aided Molecular Design·Caitlin C BannanDavid L Mobley
Apr 13, 2017·Annual Review of Biophysics·David L Mobley, Michael K Gilson
Oct 21, 2016·Journal of Computational Chemistry·Noor Asidah MohamedJonathan W Essex
Jul 28, 2021·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·Qi ZhangXiangyang Zhang
Nov 5, 2020·Journal of Chemical Theory and Computation·Sadra KashefolghetaPhilippe H Hünenberger
Apr 3, 2019·Journal of Chemical Theory and Computation·Guilherme Duarte Ramos MatosDavid L Mobley
Oct 24, 2017·Journal of Chemical and Engineering Data·Guilherme Duarte Ramos MatosDavid L Mobley
Jan 25, 2020·Journal of Chemical Information and Modeling·Maria Cecilia Barrera, Miguel Jorge
Nov 10, 2021·Physical Chemistry Chemical Physics : PCCP·Mats DenayerFrank De Proft

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