Efficient calculation of fully resolved electrostatics around large biomolecules

DOI10.1016/j.jcp.2021.110718MaRDI QIDQ2134490

Frédéric Gibou, Raphael Egan, Daniil Bochkov, Rochishnu Chowdhury

Publication date: 3 May 2022

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2021.110718

zbMATH Keywords

level-set method; immersed interface; nonlinear Poisson-Boltzmann equation; biomolecules; solvation energy

Mathematics Subject Classification ID

65Nxx: Numerical methods for partial differential equations, boundary value problems

35Rxx: Miscellaneous topics in partial differential equations

35Jxx: Elliptic equations and elliptic systems

Uses Software

• APBS
• MIBPB
• PDB2PQR
• IIMPACK
• PBEQ-Solver
• SG
• DelPhi