Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

Fragment based drug discovery has long been used for the identification of new ligands and
interest in targeted covalent inhibitors has continued to grow in recent years, with high …

The application of quantum chemical, automatic multilevel modeling workflows for the
determination of thermodynamic (eg, conformation equilibria, partition coefficients, p K a …

An automated and broadly applicable workflow for the description of solvation effects in an
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …

In homogeneous catalysis solvent is an inherent part of the catalytic system. As such, it must
be considered in the computational modeling. The most common approach to include …

Many industrially and environmentally relevant reactions occur in the liquid phase. An
accurate prediction of the rate constants is needed to analyze the intricate kinetic …

The calculation of acid dissociation constants (p K a) is an important task in computational
chemistry and chemoinformatics. Theoretically and with minimal empiricism, this is possible …

The aqueous solubility of active pharmaceutical ingredients is one of the most important
features to be considered during the development of parenteral formulations in the …

For many chemical processes the accurate description of solvent effects are vitally important.
Here, we describe a hybrid ansatz for the explicit quantum mechanical description of solute …

This review discusses the various types of noncovalent interactions in which sulfur atoms
participate and their effects on protein stability, structure, folding and bioactivity. Current …