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BIBTEX RIS

Finite-difference solution of the Poisson-Boltzmann equation: Complete elimination of self-energy

1996; Wiley; Volume: 17; Issue: 11 Linguagem: Inglês

10.1002/(sici)1096-987x(199608)17

ISSN

1096-987X

Autores

Zhongxiang Zhou, Philip W. Payne, Max Vásquez, Nat Kuhn, Michael Levitt,

Tópico(s)

Spectroscopy and Quantum Chemical Studies

Resumo

A new procedure to solve the Poisson-Boltzmann equation is proposed and shown to be efficient. The electrostatic potential due to the reaction field is calculated directly. Self-interactions among the charges are completely eliminated. Therefore, the reference calculation to cancel out the self-energy is not needed. © 1996 by John Wiley & Sons, Inc.

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