Macromolecular electrostatics: continuum models and their growing pains.
Theoretical understanding of macromolecular electrostatics has advanced substantially over the past year. Continuum models have given promising results for calculating protein-ligand binding free energy differences, as well as pK(a)s and redox properties, particularly with explicit treatment of multiple conformers. Generalized Born and other techniques have led to the first molecular dynamics simulations of proteins and RNA with continuum solvent. Continuum and microscopic descriptions of dielectric relaxation have been critically compared.
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Laboratory for Structural Biology and Genomics, CNRS, IGBMC, 1 rue Laurent Fries, 67404 Strasbourg-Illkirch, France. simonson@igbmc.u-strasbg.fr
D000136:Acid-Base Equilibrium; D004735:Energy Transfer; D008024:Ligands; D046911:Macromolecular Substances; D008958:Models, Molecular; D012997:Solvents; D055672:Static Electricity
D008024:Ligands; D046911:Macromolecular Substances; D012997:Solvents