The pKa‐cooperative aims to provide a forum for experimental and theoretical researchers
interested in protein pKa values and protein electrostatics in general. The first round of the …

The effects of the encapsulation of drugs and other molecules of biomedical interest by
cucurbit [n] uril (n= 5–8, 10) host molecules on the chemical properties of the drugs in …

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 …

Amyloid deposits within the cerebral tissue constitute a characteristic lesion associated with
Alzheimer disease. They mainly consist of the amyloid peptide Aβ and display an abnormal …

Multiconformation continuum electrostatics (MCCE) explores different conformational
degrees of freedom in Monte Carlo calculations of protein residue and ligand pKas. Explicit …

Relationships between protein structure and ionization of carboxyl groups were investigated
in 24 proteins of known structure and for which 115 aspartate and 97 glutamate pKa values …

Prior computational studies of the acid‐unfolding behavior of staphylococcal nuclease
(SNase) suggest that the pKa values of its carboxylic groups are difficult to reproduce with …

RNase T1 is the best known representative of a large family of ribonucleolytic proteins
secreted by fungi, mostly Aspergillus and Penicillium species. Ribotoxins stand out among …

Background pK a values are a measure of the protonation of ionizable groups in proteins.
Ionizable groups are involved in intra-protein, protein-solvent and protein-ligand interactions …

The screened Coulomb potential (SCP) method, combined with a quantitative description of
the microenvironments around titratable groups, based on the Hydrophobic Fragmental …