Numerical Poisson-Boltzmann Model for Continuum Membrane Systems.
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ABSTRACT:
SUBMITTER: Botello-Smith WM
PROVIDER: S-EPMC3579545 | biostudies-literature | 2013 Jan
REPOSITORIES: biostudies-literature
Publications
Numerical Poisson-Boltzmann Model for Continuum Membrane Systems.
Botello-Smith Wesley M WM Liu Xingping X Cai Qin Q Li Zhilin Z Zhao Hongkai H Luo Ray R
Chemical physics letters 20121107
Membrane protein systems are important computational research topics due to their roles in rational drug design. In this study, we developed a continuum membrane model utilizing a level set formulation under the numerical Poisson-Boltzmann framework within the AMBER molecular mechanics suite for applications such as protein-ligand binding affinity and docking pose predictions. Two numerical solvers were adapted for periodic systems to alleviate possible edge effects. Validation on systems rangin ...[more]
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