An empirical conversion method (ECM) that transforms pK a values of arbitrary organic
compounds from one solvent to the other is introduced. We demonstrate the method’s usefulness …

Protonation pattern strongly affects the properties of molecular systems. To determine protonation
equilibria, proton solvation free energy, which is a central quantity in solution chemistry…

Bromodomains are α‐helical bundles of approximately 110 residues that recognize acetylated
lysine side chains mainly on histone tails. Bromodomains are known to play an important …

We introduce a method that requires only moderate computational effort to compute pK a
values of small molecules in different solvents with an average accuracy of better than 0.7 pH …

Perturbations of domain–domain interactions impact the function of type I fatty acid synthases.
We identify interface point mutations that modulate fatty acid chain lengths, and explain …

Polyketide synthases (PKSs) are versatile C–C bond-forming enzymes that are broadly
distributed in bacteria and fungi. The polyketide compound family includes many clinically useful …

Structural data of the oxygen-evolving complex (OEC) in photosystem II (PSII) determined
by X-ray crystallography, quantum chemistry (QC), and extended X-ray absorption fine …

We report state-of-the-art pK A computations of manganese model systems. The employed
methods can be used to perform pK A computations on the oxygen evolving Mn 4 CaO 5 …

Background: The contemporary occupational therapy literature suggests that different quality
criteria exist for setting goals in occupational therapy: a focus on occupation; a link to the …

AutoPlay is the name of an innovative idea to promote healthy childhood. It aims at anticipating
the diagnosis of autism spectrum disorders, neuro developmental disorders and social …