Simple models for hydrophobic hydration.
This tutorial review compares models that describe DeltaG(cavitation). Their qualitative agreement suggests the use of the simple, time-honored Pierotti equation. Its coefficients, fine-tuned with atomistic simulations, give a revised Pierotti approach, rPA. A discussion of the extension of the rPA model to non-spherical solutes is presented and the different roles of molecular volume and surface area of the solute are brought together. The tutorial review is aimed at experimentalists and theoreticians interested in the description of solvent effects.
Höfinger
Siegfried
S
Novartis Institutes for Biomedical Research, IK@N, ISS, Brunnerstrabe 59, A-1235 Vienna, Austria. siegfried.hoefinger@novartis.com
Zerbetto
Francesco
F
D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D012997:Solvents; D014867:Water