Can approximate integral equation theories accurately predict solvation thermodynamics?

Abstract

Department of Physics Doctor of PhilosophyCan approximate integral equation theories accurately predict solvation thermodynamics? by Maksim MisinThe thesis focuses on the prediction of solvation thermodynamics using integral equation theories. Our main goal is to improve the approach using a rational correction. We achieve it by extending recently introduced pressure correction, and rationalizing it in the context of solvation entropy. The improved model (to which we refer as advanced pressure correction) is rather universal. It can accurately predict solvation free energies in water at both ambient and non-ambient temperatures, is capable of addressing ionic solutes and salt solutions, and can be extended to non-aqueous systems. The developed approach can be used to model processes in biological systems, as well as to extend related theoretical models further.First of all, I would like to thank my supervisors, Prof. Maxim V. Fedorov and Dr. David S. Palmer, who made this Ph.D. an amazing experience. They offered me guidance and support, helping me not only to start but also to finish this project. I would like to acknowledge two visiting students Petteri A. Vainikka, and Samuel W. Coles, who turned out to be wonderful collaborators. Various Strathclyde postgraduate students: Ivor

Predicting bioaccumulation using molecular theory: A machine learning approach

“…These density distributions can be regarded as a variant of molecular fields that we discussed in the previous section. Notice that the densities obtained from RISM calculations are not exact [2,12], but can be successfully used to predict variety of both chemical and biological properties using either semi-empirical corrections [11,13,38,39,39] or QSPR approaches [40].…”

“…In turn, these distributions can be related to the solution properties of solvated molecules [7,8]. Examples include solvation free energy [9,10,11], partial molar volume [3,12], salting out constants [13], binding free energies [14,15,16] and others. However, using purely theoretical approach, it is practically impossible to relate these distributions to the substance's biological effects, such as toxicity or bioaccumulation.…”