Electrostatic effects in macromolecules: fundamental concepts and practical modeling.
The past few years have seen an exponential growth in the calculations of electrostatic energies of macromolecules and an increased recognition of the crucial role of electrostatic effects. This review considers the current state of the field. Focus is placed on calculations of pKas, redox potentials and binding energies in macromolecules and clarification of the fact that the value of the dielectric 'constant' of a protein depends on its definition and that small dielectric constants should not be used in describing charge-charge interactions by current continuum models.
Warshel
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Department of Chemistry, University of Southern California, Los Angeles 90089, USA. warshel@invitro.usc.edu
Papazyan
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D004798:Enzymes / Q000737:chemistry / Q000378:metabolism; D008024:Ligands; D046911:Macromolecular Substances; D008958:Models, Molecular; D010084:Oxidation-Reduction; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D012996:Solutions; D055672:Static Electricity; D013816:Thermodynamics
D004798:Enzymes; D008024:Ligands; D046911:Macromolecular Substances; D011506:Proteins; D012996:Solutions