▪ Abstract Retroviral protease (PR) from the human immunodeficiency virus type 1 (HIV-1)
was identified over a decade ago as a potential target for structure-based drug design. This …

Advances in molecular biology have had a dramatic impact on the drug discovery process.
1, 2 The ability to produce recombinant proteins of biological significance has greatly …

It has now been two decades since acquired immunodeficiency syndrome (AIDS) was first
reported by the US Center for Diseases Control (CDC). A few years later, it was found that a …

The p K a values and charge states of ionizable residues in polypeptides and proteins are
frequently determined via NMR-monitored pH titrations. To aid the interpretation of the …

Dimerization of HIV-I protease (HIV PR) monomers is an essential prerequisite for viral
proteolytic activity and the subsequent generation of infectious virus particles. Disrupting …

Formation of protein–ligand complexes causes various changes in both the receptor and the
ligand. This review focuses on changes in pK and protonation states of ionizable groups that …

The compound UIC-94017 (TMC-114) is a second-generation HIV protease inhibitor with
improved pharmacokinetics that is chemically related to the clinical inhibitor amprenavir. UIC …

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 …

One of the most important physicochemical properties of small molecules and
macromolecules are the dissociation constants for any weakly acidic or basic groups …

We report a very fast and accurate physics‐based method to calculate pH‐dependent
electrostatic effects in protein molecules and to predict the pK values of individual sites of …