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A refined cavity construction algorithm for the conductor-like screening model
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DOI：10.1002/jcc.25342.png)
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A cavity construction algorithm based on the triangulation of an iso-surface is introduced as a new standard for dielectric continuum solvation calculations with the Conductor-like Screening Model COSMO. It overcomes deficiencies which have become apparent for the original COSMO standard cavity, especially in concave regions of the molecular shaped cavity. The new standard, called FINE Cavity, is described in this article with several application examples. The earlier COSMO cavity construction algorithms are described for comparison. (c) 2018 Wiley Periodicals, Inc.
Keyword:
COSMO
cavity construction
COSMO-RS
iso-density cavity
continuum solvation model
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