# Nonlocal electrostatics

(Difference between revisions)
 Revision as of 00:40, 7 July 2011 (view source)Luis (Talk | contribs)← Older edit Revision as of 16:53, 23 January 2012 (view source)Luis (Talk | contribs) Newer edit → Line 1: Line 1: Nonlocal electrostatics is a technique currently under development which may turn into a powerfull tool for drug design . Nonlocal electrostatics is a technique currently under development which may turn into a powerfull tool for drug design . - The idea is that when computing the electric potential around a protein, which is surrounded by water, this potential interacts with the ions in the water, which affect the potential effectively transforming it from the classical coulomb potential (i.e. the fundamental solution of the Laplacian) to the potential of an integral operator (the fractional Laplacian in the simplest case). Experimentally, this has shown to provide a much more accurate model to predict protein docking (if two proteins will stuck together). When trying to find drug which would interact with certain protein, the first step is to look for a molecule which will stick to the desired protein, and that is when this methods become very useful. + The idea is that when computing the electric potential around a protein, which is surrounded by water, this potential interacts with the ions in the water. The ions change the orientation, which affects the potential effectively transforming it from the classical coulomb potential (i.e. the fundamental solution of the Laplacian) to the potential of an integral operator (the fractional Laplacian in the simplest case). Experimentally, this has shown to provide a more accurate model to predict protein docking (if two proteins will stuck together). When trying to find a drug which would interact with certain protein, the first step is to look for a molecule which will stick to the desired protein, and that is when this methods become very useful. == Links == == Links ==

## Revision as of 16:53, 23 January 2012

Nonlocal electrostatics is a technique currently under development which may turn into a powerfull tool for drug design [1] [2] [3].

The idea is that when computing the electric potential around a protein, which is surrounded by water, this potential interacts with the ions in the water. The ions change the orientation, which affects the potential effectively transforming it from the classical coulomb potential (i.e. the fundamental solution of the Laplacian) to the potential of an integral operator (the fractional Laplacian in the simplest case). Experimentally, this has shown to provide a more accurate model to predict protein docking (if two proteins will stuck together). When trying to find a drug which would interact with certain protein, the first step is to look for a molecule which will stick to the desired protein, and that is when this methods become very useful.