Drug design is a time-consuming and cumbersome process due to the vast search space of drug-like molecules and the difficulty of investigating atomic and electronic interactions. The present paper proposes a computational drug design workflow that combines artificial intelligence (AI) methods, i.e., an evolutionary algorithm and artificial neural network model, and molecular dynamics (MD) simulations to design and evaluate potential drug candidates. For the purpose of illustration, the proposed workflow was applied to design drug candidates against the main protease of severe acute respiratory syndrome coronavirus 2. From the ∼140,000 molecules designed using AI methods, MD analysis identified two molecules as potential drug candidates.

In this work we use different theoretical approaches to investigate the mechanism of water splitting on (001)-WO 3 . Using an LCAO approach with periodic boundary conditions, hybrid DFT functionals, and a triple-ζ basis set, the (001)-surface of WO 3 is modeled, and the adsorption of different species occurring in the reaction cycle is analyzed. Counterpoise corrected adsorption energies and Gibbs free energies are obtained. The Computational Hydrogen Electrode model is subsequently used to investigate the influence of external potentials. Finally, we present the results of microkinetic studies on this complex system.

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The α-alkylation of amines with alkenes catalyzed by early transition-metal complexes represents an efficient and atom economic method for the synthesis of functionalized amines from simple and easily available starting materials. While the successful use of secondary amines, such as dimethylamine, strongly underlines the enormous industrial potential of this reaction, the analogous intermolecular α-alkylation of primary amines, especially methylamine, remains an unsolved synthetic task to this day. Based on calculated thermodynamic data, these experimental findings can now be explained for the first time, whereby several competing reactions, which are explained in detail, are of crucial importance for the different behavior of primary and secondary amines.

In this work we investigate the mechanism of photodesorption of water from a WO3(001) surface by theoretical calculations, applying an embedded cluster model. Using the CASSCF method, we have calculated...