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 …

An understanding of molecular interactions is essential for insight into biological systems at
the molecular scale. Among the various components of molecular interactions, electrostatics …

The accuracy of atomistic biomolecular modeling and simulation studies depend on the
accuracy of the input structures. Preparing these structures for an atomistic modeling task …

Internal ionizable groups in proteins are relatively rare but they are essential for catalysis
and energy transduction. To examine molecular determinants of their unusual and …

The basic amino acids lysine (Lys) and arginine (Arg) play important roles in membrane
protein activity, the sensing of membrane voltages, and the actions of antimicrobial, toxin …

Charges are inherently incompatible with hydrophobic environments. Presumably for this
reason, ionizable residues are usually excluded from the hydrophobic interior of proteins …

Gating charges in voltage-sensing domains (VSD) of voltage-sensitive ion channels and
enzymes are carried on arginine side chains rather than lysine. This arginine preference …

Many functionally essential ionizable groups are buried in the hydrophobic interior of
proteins. A systematic study of Lys, Asp, and Glu residues at 25 internal positions in …

The amyloid-antimicrobial link hypothesis is based on antimicrobial properties found in
human amyloids involved in neurodegenerative and systemic diseases, along with …

Cancer has become a serious concern in public health. Harmful side effects and multidrug
resistance of traditional chemotherapy have prompted urgent needs for novel anticancer …