A nonlocal modified Poisson-Boltzmann equation and finite element solver for computing electrostatics of biomolecules
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- 作者：Dexuan Xie ; dxie@uwm.edu" class="auth_mail" title="E-mail the corresponding author ; Yi Jiang
- 关键词：Nonlocal dielectric model ; Poisson&ndash ; Boltzmann equation ; Finite element method ; Newton method ; Electrostatics
- 刊名：Journal of Computational Physics
- 出版年：2016
- 出版时间：1 October 2016
- 年：2016
- 卷：322
- 期：Complete
- 页码：1-20
- 全文大小：1051 K
文摘
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Propose the nonlocal modified Poisson–Boltzmann equation (NMPBE).
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Develop a NMPBE finite element solver by solution decomposition.
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Program the NMPBE finite element solver as a software package.
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Demonstrate the high performance of the software package for proteins.
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Apply NMPBE to the calculation of solvation and binding free energies.