Progress in developing Poisson-Boltzmann equation solvers.

Mol Based Math Biol

Computational Biophysics and Bioinformatics, Department of Physics Clemson University, Clemson, SC 29634, USA.

Published: March 2013

AI Article Synopsis

  • Recent advancements in modeling electrostatics for bio-macromolecules and nano-objects are highlighted, emphasizing the importance of accurate and efficient solutions.
  • The review approaches the modeling problem from both mathematical and physical perspectives, focusing on defining systems and capturing real experimental phenomena.
  • It also discusses enhancing existing techniques to analyze larger systems, with applications in areas like molecular motors, mitochondria complexes, and photosynthetic machinery.

Article Abstract

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 provided 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.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3816640PMC
http://dx.doi.org/10.2478/mlbmb-2013-0002DOI Listing

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