Fast Analytical Methods for Macroscopic Electrostatic Models in Biomolecular Simulations

DOI10.1137/090774288zbMath1228.92008OpenAlexW2066177447WikidataQ38112677 ScholiaQ38112677MaRDI QIDQ3105796

Zhenli Xu, Wei Cai

Publication date: 9 January 2012

Published in: SIAM Review (Search for Journal in Brave)

Full work available at URL: http://europepmc.org/articles/pmc3671632

zbMATH Keywords

fast algorithmmultipole expansionPoisson-Boltzmann equationelectrostatic free energyreaction fieldelectrostatic interactionshybrid explicit/implicit solvation modelsgeneralized Born theoryimage charge approximationmacroscopic solvent models

Mathematics Subject Classification ID

Biological applications of optics and electromagnetic theory (78A70) PDEs in connection with biology, chemistry and other natural sciences (35Q92) Biochemistry, molecular biology (92C40) Second-order elliptic equations (35J15) Biophysics (92C05) Motion of charged particles (78A35) Complexity and performance of numerical algorithms (65Y20)

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Uses Software

• Gromacs
• APBS