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solvation

created by Halcyon&on

(thing) by Halcyon&on (3 y) (print)   ?   (I like it!) Sat Jun 24 2000 at 0:59:46

No ... not salvation, solvation. - surrounding something with water

Solvation is a key step in doing computer modelling of molecules. It can be done using a continuum model (such as the Born model), which assumes the environment is a continuous dielectric having the same dielectric constant as water. There are discrete approximations, such as the lattice dipole model, which treats a solvent as a fixed array of polarizable dipoles. Finally, it can be done using all atom waters, placed in such a fashion that they mimic properties of bulk water such as density and viscosity.

Any of these methods can be used to molecular dynamics simulations. Continuum models are fast, but make a lot of approximations. All atom explicit models make only the basic assumptions of electrostatics and van der Waals interactions, but are much more computationally intensive to run.

See also:


printable version
chaos

Shoot first, debate dialectical materialism later van der Waals forces Dielectric lattice model
hydrophobic effect Analytical Ultracentrifugation Clathrate computational chemistry
solvation dynamics Molecular dynamics Hydrophobic Happiness
KcsA homeopathy hydrophilic salt bridge
Force field autodissociation salvation array
Discrete Electrostatics water
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