In recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and
toxicity (T) modelling as a tool for rational drug design has received considerable attention …

The ability to estimate the acidity of C–H groups within organic molecules in non-aqueous
solvents is important in synthetic planning to correctly predict which protons will be …

Background Partial atomic charges are a well-established concept, useful in understanding
and modeling the chemical behavior of molecules, from simple compounds, to large …

Background Partial atomic charges describe the distribution of electron density in a
molecule and therefore provide clues to the chemical behaviour of molecules. Recently …

We present a molecular simulation approach to studying the role of local and momentary
molecular environment for potential acid‐base reactions. For this, we combine …

Quinonoid compounds play central roles as redox-active agents in photosynthesis and
respiration and are also promising replacements for inorganic materials currently used in …

The IR spectral parameters of the absorption band of the valence vibration of the Nsingle
bondH bond of the carbazole molecule in several neutral solvents (n-hexane C 6 H 14 …

A variety of fields would benefit from accurate pK_a p K a predictions, especially drug design
due to the effect a change in ionization state can have on a molecule's physiochemical …

Influence of pH on the speciation and stability of heptavalent neptunium is poorly
understood although it is frequently invoked in the literature to explain experimental …

We focused on the parametrization and evaluation of empirical models for fast and accurate
calculation of conformationally dependent atomic charges in proteins. The models were …