Editing Solvation (section)

== Importance of solvation in computer simulations ==
Due to the importance of the effects of solvation on the structure of macromolecules, early computer simulations which attempted to model their behaviors without including the effects of solvent (''in vacuo'') could yield poor results when compared with experimental data obtained in solution. Small molecules may also adopt more compact conformations when simulated ''in vacuo''; this is due to favorable [[Van der Waals force|van der Waals interactions]] and intramolecular electrostatic interactions which would be dampened in the presence of a solvent.

As computer power increased, it became possible to try and incorporate the effects of solvation within a simulation and the simplest way to do this is to surround the molecule being simulated with a "skin" of solvent molecules, akin to simulating the molecule within a drop of solvent if the skin is sufficiently deep.<ref>{{Cite book |last=Leach |first=Andrew R. |url=https://www.worldcat.org/oclc/45008511 |title=Molecular modelling : principles and applications |date=2001 |publisher=Prentice Hall |isbn=0-582-38210-6 |edition=2nd |location=Harlow, England |pages=320 |oclc=45008511}}</ref>