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

QM/MM simulations have become an indispensable tool in many chemical and biochemical
investigations. Considering the tremendous degree of success, including recognition by a …

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 …

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 …

Hydrogen bonds profoundly influence the architecture and activity of biological
macromolecules. Deep appreciation of hydrogen bond contributions to biomolecular …

The electric field created by a condensed-phase environment is a powerful and convenient
descriptor for intermolecular interactions. Not only does it provide a unifying language to …

Understanding the electrostatic forces and features within highly heterogeneous,
anisotropic, and chemically complex enzyme active sites and their connection to biological …

Buried charged residues play important roles in the modulation of protein stabilities and
conformational dynamics and make crucial contributions to protein functions. Considering …

The pKas of 96 acids and bases introduced into buried sites in the staphylococcal nuclease
protein (SNase) were calculated using the multiconformation continuum electrostatics …

The overall charge content and the patterning of charged residues have a profound impact
on the conformational ensembles adopted by intrinsically disordered proteins. These …