Progress in developing Poisson-Boltzmann equation solvers

• Autorzy: Chuan Li , Lin Li , Marharyta Petukh , Emil Alexov
• Języki publikacji: EN

Abstrakty

EN

This review outlines the recent progress made in developing more accurate and efficient solutions to model electrostatics in systems comprised of bio-macromolecules and nanoobjects, 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 nanoobjects.

Słowa kluczowe

EN

Continuum electrostatics; Poisson-Boltzmann equation; numerical techniques; dielectric constant; molecular surface

• Wydawca: De Gruyter Open
• Czasopismo: Molecular Based Mathematical Biology
• Rocznik: 2013
• Tom: 1
• Strony: 42-62

Daty

otrzymano

2012-11-15

zaakceptowano

2013-02-20

online

2013-03-21

Twórcy

autor

Chuan Li,

autor

Lin Li,

autor

Marharyta Petukh,

autor

Emil Alexov,

Bibliografia

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Identyfikatory

DOI

10.2478/mlbmb-2013-0002