Poisson-Boltzmann model for protein-surface electrostatic interactions and grid-convergence study using the \textsc{PyGBe} code

DOI10.1016/j.cpc.2015.12.019zbMath1348.92008arXiv1506.03745WikidataQ108784881 ScholiaQ108784881MaRDI QIDQ339374

Christopher D. Cooper, Lorena A. Barba

Publication date: 10 November 2016

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1506.03745

zbMATH Keywords

boundary element method; Poisson-Boltzmann; treecode; biomolecular electrostatics; implicit solvent; protein surface interaction

Mathematics Subject Classification ID

78A70: Biological applications of optics and electromagnetic theory

92C05: Biophysics

78M15: Boundary element methods applied to problems in optics and electromagnetic theory

92-08: Computational methods for problems pertaining to biology

78A30: Electro- and magnetostatics

Uses Software

• CUDA
• PDB2PQR
• Python
• PyGBe
• TABI
• GitHub
• tabipb

Cites Work

• tabipb