References
- Mark AE, van Gunsteren WF. Decomposition of the free energy of a system in terms of specific interactions: implications for theoretical and experimental studies. J Mol Biol. 1994;240:167–176.
- Nguyen CN, Young TK, Gilson MK. Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit [7] uril. J Chem Phys. 2012;137(4):044101.
- Raman EP, MacKerell Jr AD. Rapid estimation of hydration thermodynamics of macromolecular regions. J Chem Phys. 2013;139(5):055105.
- Gerogiokas G, Calabro G, Henchman RH, et al. Prediction of small molecule hydration thermodynamics with grid cell theory. J Chem Theory Comput. 2014;10(1):35–48.
- Nguyen CN, Cruz A, Gilson MK, et al. Thermodynamics of water in an enzyme active site: grid-based hydration analysis of coagulation factor xa. J Chem Theory Comput. 2014;10(7):2769–2780.
- Michel J, Henchman RH, Gerogiokas G, et al. Evaluation of host–guest binding thermodynamics of model cavities with grid cell theory. J Chem Theory Comput. 2014;10(9):4055–4068.
- Gerogiokas G, Southey MWY, Mazanetz MP, et al. Evaluation of water displacement energetics in protein binding sites with grid cell theory. Phys Chem Chem Phys. 2015;17(13):8416–8426.
- Nguyen CN, Kurtzman T, Gilson MK. Spatial decomposition of translational water–water correlation entropy in binding pockets. J Chem Theory Comput. 2015.12:414–429.
- Raman EP, MacKerell Jr AD. Spatial analysis and quantification of the thermodynamic driving forces in protein-ligand binding: binding site variability. J Am Chem Soc. 2015;137(7):2608–2621.
- Persson RAX, Pattni V, Singh A, et al. Signatures of solvation thermodynamics in spectra of intermolecular vibrations. J Chem Theory Comput. 2017;13(9):4467–4481.
- Heinz LP, Grubmüller H. Computing spatially resolved rotational hydration entropies from atomistic simulations. J Chem Theory Comput. 2019;16(1):108–118.
- Heinz LP, Grubmüller H. Per-Mut: spatially resolved hydration entropies from atomistic simulations. J Chem Theory Comput. 2021;17(4):2090–2098.
- Waibl F, Kraml J, Fernández-Quintero ML, et al. Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures. J Comput Aided Mol Des. 2022;36. 101–116. in press.
- Ben-Naim A. Hydrophobic interaction and structural changes in the solvent. Biopolymers: Original Research on Biomolecules. 1975;14(7):1337–1355.
- Henchman RH. Partition function for a simple liquid using cell theory parametrized by computer simulation. J Chem Phys. 2003;119(1):400–406.
- Lin ST, Blanco M, Goddard III WA. The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: validation for the phase diagram of Lennard-Jones fluids. J Chem Phys. 2003;119(22):11792–11805.