SCP-ISM, or screened Coulomb potentials implicit solvent model, is a continuum approximation of
solvent
A solvent (s) (from the Latin '' solvō'', "loosen, untie, solve") is a substance that dissolves a solute, resulting in a solution. A solvent is usually a liquid but can also be a solid, a gas, or a supercritical fluid. Water is a solvent for ...
effects for use in
computer simulations
Computer simulation is the process of mathematical modelling, performed on a computer, which is designed to predict the behaviour of, or the outcome of, a real-world or physical system. The reliability of some mathematical models can be det ...
of
biological
Biology is the scientific study of life. It is a natural science with a broad scope but has several unifying themes that tie it together as a single, coherent field. For instance, all organisms are made up of cells that process hereditary ...
macromolecule
A macromolecule is a very large molecule important to biophysical processes, such as a protein or nucleic acid. It is composed of thousands of covalently bonded atoms. Many macromolecules are polymers of smaller molecules called monomers. ...
s, such as
protein
Proteins are large biomolecules and macromolecules that comprise one or more long chains of amino acid residues. Proteins perform a vast array of functions within organisms, including catalysing metabolic reactions, DNA replication, respon ...
s and
nucleic acid
Nucleic acids are biopolymers, macromolecules, essential to all known forms of life. They are composed of nucleotides, which are the monomers made of three components: a 5-carbon sugar, a phosphate group and a nitrogenous base. The two main ...
s, usually within the framework of
molecular dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of th ...
. It is based on the classic theory of
polar liquids, as developed by
Peter Debye
Peter Joseph William Debye (; ; March 24, 1884 – November 2, 1966) was a Dutch-American physicist and physical chemistry, physical chemist, and List of Nobel laureates in Chemistry, Nobel laureate in Chemistry.
Biography
Early life
Born Petr ...
and corrected by
Lars Onsager
Lars Onsager (November 27, 1903 – October 5, 1976) was a Norwegian-born American physical chemist and theoretical physicist. He held the Gibbs Professorship of Theoretical Chemistry at Yale University. He was awarded the Nobel Prize in C ...
to incorporate reaction field effects. 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.
External links
An essay on SCP-ISMCHARMM website
Molecular dynamics
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