Theory of electrostatic interactions in macromolecules.
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 efficient computation of long-range electrostatic interactions in detailed molecular simulations; second, the application of the Poisson-Boltzmann electrostatic model in conformational analysis; third, the application of the Poisson-Boltzmann model in quantum chemistry calculations; fourth, the development of atomic parameters; and finally, the modeling of ionization equilibria in proteins.
Gilson
M K
MK
Center for Advanced Research in Biotechnology, Rockville, USA.
D003198:Computer Simulation; D004563:Electrochemistry; D006860:Hydrogen Bonding; D006863:Hydrogen-Ion Concentration; D046911:Macromolecular Substances; D008956:Models, Chemical; D008968:Molecular Conformation; D011489:Protein Denaturation; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D046911:Macromolecular Substances; D014867:Water