Charged and polar groups, through forming ion pairs, hydrogen bonds, and other less
specific electrostatic interactions, impart important properties to proteins. Modulation of the …

Electrostatic effects play an essential role in specific molecular recognition and molecular
assembly in many biologically important molecules. The specific electric field at the active …

Protein electrostatic properties stem from the proportion and distribution of polar and
charged residues. Polar and charged residues regulate the electrostatic properties by …

Electrostatic energies provide what is perhaps the most effective tool for structure–function
correlation of biological molecules. This review considers the current state of simulations of …

It is known that the overall charge of a protein can change as the molecule approaches a
charged object like another protein or a cell membrane. We have formalized this mechanism …

Proteins and other biomolecules contain acidic and basic titratable groups that give rise to
intricate charge distributions and control electrostatic interactions.'Charge …

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

In the past year, substantial progress has been made in the modeling of electrostatic
interactions in biomolecules. This review highlights advances in the following areas: first, the …

The calculation of induced dipole moments and of their contribution to electrostatic effects in
proteins is implemented following the approach of Warshel. Isotropic polarizabilities are …

Here we introduce an electrostatic model that treats the complexity of electrostatic
interactions in a heterogeneous protein environment by using multiple parameters that take …