The solvated interaction energy (SIE) is an end-point, physics-based scoring function for predicting ligand-binding affinities. It supplements the force-field interaction energy with the desolvation cost of binding. Parameters such as the solute dielectric constant, Born radii, a cavity term and an overall scaling coefficient and additive constant have been previously calibrated against a training set of 99 protein-ligand complexes. We describe the application of the method to estimating binding free energies from molecular dynamics trajectories of protein-ligand binding complexes. © 2012 Springer Science+Business Media, LLC.
CITATION STYLE
Sulea, T., & Purisima, E. O. (2012). The solvated interaction energy method for scoring binding affinities. Methods in Molecular Biology, 819, 295–303. https://doi.org/10.1007/978-1-61779-465-0_19
Mendeley helps you to discover research relevant for your work.