Implicit inclusion of atomic polarization in modeling of partitioning between water and lipid bilayers

  • Jämbeck J
  • Lyubartsev A
  • 26

    Readers

    Mendeley users who have this article in their library.
  • 26

    Citations

    Citations of this article.

Abstract

We propose an effective and straightforward way of including atomic polarization in simulations of the partitioning of small molecules in inhomogenous media based on classical molecular dynamics with non-polarizable force fields. The approach presented here takes advantage of the relatively fast sampling of phase space obtained with additive force fields by adding the polarization effects afterwards. By using pre-polarized charges for the polar and non-polar phases together with a polarization correction term the effects of atomic polarization are effectively taken into account. The results show a clear improvement compared to using the more common setup with one set of charges obtained from gas phase ab initio calculations. It is shown that when proper measures are taken into account computer simulations with non-polarizable force fields are able to accurately determine water-membrane partitioning and preferential location of small molecules in the membrane interior. We believe that the approach presented here can be useful in rational drug design and in investigations of molecular mechanisms of anesthetic or toxic action.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

  • Joakim P.M. Jämbeck

  • Alexander P. Lyubartsev

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free