SCP-ISM, or screened Coulomb potentials implicit solvent model, is a continuum approximation of

solvent A solvent (from the Latin language, Latin ''wikt:solvo#Latin, solvō'', "loosen, untie, solve") is a substance that dissolves a solute, resulting in a Solution (chemistry), solution. A solvent is usually a liquid but can also be a solid, a gas ...

effects for use in computer simulations of

biological Biology is the scientific study of life and living organisms. It is a broad natural science that encompasses a wide range of fields and unifying principles that explain the structure, function, growth, origin, evolution, and distribution of ...

macromolecule A macromolecule is a "molecule of high relative molecular mass, the structure of which essentially comprises the multiple repetition of units derived, actually or conceptually, from molecules of low relative molecular mass." Polymers are physi ...

s, such as

protein Proteins are large biomolecules and macromolecules that comprise one or more long chains of amino acid residue (biochemistry), residues. Proteins perform a vast array of functions within organisms, including Enzyme catalysis, catalysing metab ...

s and

nucleic acid Nucleic acids are large biomolecules that are crucial in all cells and viruses. They are composed of nucleotides, which are the monomer components: a pentose, 5-carbon sugar, a phosphate group and a nitrogenous base. The two main classes of nuclei ...

s, usually within the framework of

molecular dynamics Molecular dynamics (MD) is a computer simulation method for analyzing the Motion (physics), 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 dynamics ( ...

. It is based on the classic theory of polar liquids, as developed by

Peter Debye Peter Joseph William Debye ( ; born Petrus Josephus Wilhelmus Debije, ; March 24, 1884 – November 2, 1966) was a Dutch-American physicist and physical chemist, and Nobel laureate in Chemistry. Biography Early life Born in Maastricht, Neth ...

and corrected by

Lars Onsager Lars Onsager (November 27, 1903 – October 5, 1976) was a Norwegian American physical chemist and theoretical physicist. He held the Gibbs Professorship of Theoretical Chemistry at Yale University. He was awarded the Nobel Prize in Chemist ...

to incorporate reaction field effects. The model can be combined with

quantum chemical Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...

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 Chemistry at Harvard Macromolecular Mechanics (CHARMM) is the name of a widely used set of force fields for molecular dynamics, and the name for the molecular dynamics simulation and analysis computer software package associated with them. The CH ...

molecular mechanics code.

References

External links

An essay on SCP-ISM

CHARMM website
Molecular dynamics {{chem-software-stub