Implicit Model for the Hydration Free Energy Calculation in the Task of the Supercomputer Docking
Fedor Vasilievich Grigoriev, Vladimir Borisovich Sulimov · Lobachevskii Journal of Mathematics · 2019
An implicit solvent model for task of the supercomputer docking is developed. Model is parameterized using the set of the 321 organic molecules of all chemical classes. The accuracy of the present model is higher than the accuracy of the previous model, used in the supercomputer docking.