The influence of a xenobiotic compound on an organism is usually summarized by the
expression biological activity. If a controlled, therapeutically relevant, and regulatory action …

Electrostatics plays a fundamental role in virtually all processes involving biomolecules in
solution. The Poisson–Boltzmann equation constitutes one of the most fundamental …

A very fast empirical method is presented for structure‐based protein pKa prediction and
rationalization. The desolvation effects and intra‐protein interactions, which cause variations …

The PROPKA method for the prediction of the pKa values of ionizable residues in proteins is
extended to include the effect of non-proteinaceous ligands on protein pKa values as well as …

Implicit solvent models for biomolecular simulations are reviewed and their underlying
statistical mechanical basis is discussed. The fundamental quantity that implicit models seek …

Two types of noncovalent bonding interactions are present in protein structures, specific and
nonspecific. Nonspecific interactions are mostly hydrophobic and van der Waals. Specific …

Current treatments to prevent thrombosis, namely anticoagulants and platelets antagonists,
remain complicated by the persistent risk of bleeding. Improved therapeutic strategies that …

Salt bridges in proteins are bonds between oppositely charged residues that are sufficiently
close to each other to experience electrostatic attraction. They contribute to protein structure …

We have used potentiometric titrations to measure the pK values of the ionizable groups of
proteins in alanine pentapeptides with appropriately blocked termini. These pentapeptides …

Many cellular functions involve cysteine chemistry via thiol–disulfide exchange pathways.
The nucleophilic cysteines of the enzymes involved are activated as thiolate. A thiolate is …