Progress in developing Poisson-Boltzmann equation solvers

Chuan Li, Lin Li, Marharyta Petukh, Emil Alexov
2013 Molecular Based Mathematical Biology  
This review outlines the recent progress made in developing more accurate and efficient solutions to model electrostatics in systems comprised of bio-macromolecules and nano-objects, the last one referring to objects that do not have biological function themselves but nowadays are frequently used in biophysical and medical approaches in conjunction with bio-macromolecules. The problem of modeling macromolecular electrostatics is reviewed from two different angles: as a mathematical task
more » ... the specific definition of the system to be modeled and as a physical problem aiming to better capture the phenomena occurring in the real experiments. In addition, specific attention is paid to methods to extend the capabilities of the existing solvers to model large systems toward applications of calculations of the electrostatic potential and energies in molecular motors, mitochondria complex, photosynthetic machinery and systems involving large nano-objects.
doi:10.2478/mlbmb-2013-0002 pmid:24199185 pmcid:PMC3816640 fatcat:3v7q5ehr3faqpmkcokrgr5lhne