Screened Coulomb potentials implicit solvent model

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SCP-ISM, or screened Coulomb potentials implicit solvent model, is a continuum approximation of solvent effects for use in computer simulations of biological macromolecules, such as proteins and nucleic acids, usually within the framework of molecular dynamics. [1] It is based on the classic theory of polar liquids, as developed by Peter Debye and corrected by Lars Onsager to incorporate reaction field effects. [1] The model can be combined with quantum chemical calculations to formally derive a continuum model of solvent effects suitable for computer simulations of small and large molecular systems. The model is included in the CHARMM molecular mechanics code. [2]

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  1. 1 2 Hassan, Sergio A.; Guarnieri, Frank; Mehler, Ernest L. (2000-07-01). "A General Treatment of Solvent Effects Based on Screened Coulomb Potentials". The Journal of Physical Chemistry B. 104 (27): 6478–6489. doi:10.1021/jp993895e. ISSN   1520-6106.
  2. ↑ "scpism (c48b2) | CHARMM". academiccharmm.org. Retrieved 2025-03-03.
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