Black box vs gray box: Comparing GAP and GPrep-DFTB for ruthenium and ruthenium oxide.

The increasing popularity of machine learning (ML) approaches in computational modeling, most prominently ML interatomic potentials, opened possibilities that were unthinkable only a few years ago-structure and dynamics for systems up to many thousands of atoms at an ab initio level of accuracy. Strictly referring to ML interatomic potentials, however, a number of modeling applications are out of reach, specifically those that require explicit electronic structure. Hybrid ("gray box") models based on, e.

[Interaction of DNA nucleotide bases with anticancer drug ThioTEPA: molecular docking and quantum-mechanical analysis].

Using modern methods of molecular docking, quantum chemistry and quantum theory of atoms in molecules the interaction of anticancer drug ThioTEPA with isolated nucleotide bases and deoxyribonucleosidemonophosphates of DNA has been studied. Physical properties and some trends of binding have been established for the complexes of "nucleotide base + ThioTEPA" and "deoxyribonucleosidemonophosphate + ThioTEPA" types. It has been shown that strong hydrogen bonds of NH.