Molecular Docking is used to positioning the computer-generated 3D structure of small
ligands into a receptor structure in a variety of orientations, conformations and positions …

Results of the combined use of the classical force field and the recent quantum chemical
PM7 method for docking are presented. Initially the gridless docking of a flexible low …

The adequate choice of the docking target function impacts the accuracy of the ligand
positioning as well as the accuracy of the protein‐ligand binding energy calculation. To …

Preparation of the target-protein, particularly the protein protonation method can affect
considerably the spatial arrangement of the attached hydrogen atoms and the charge state …

In this study several commonly used implicit solvent models are compared with respect to
their accuracy of estimating solvation energies of small molecules and proteins, as well as …

The following reasons limiting the accuracy of calculations of the protein—ligand binding
energy by the molecular docking programs are considered: the limited facilities of algorithms …

Представлены результаты использования полуэмпирических квантово-химических
методов с помощью программного комплекса MOPAC применительно к задаче поиска …

Application of New Cybernetics in Physics describes the application of new cybernetics to
physical problems and the resolution of basic physical paradoxes by considering external …

The application of quantum-chemistry semi-empirical methods using the MOPAC programs
to the search for new inhibitors is considered. The best operating conditions for the PM7 …

Results of the combined use of the classical force field and the recent quantum chemical
PM7 method for docking are presented. Initially the gridless docking of a flexible low …