Affordable Access

Publisher Website

Use of the Average Solvent Potential Approach in the Study of Solvent Effects-Chapter 3

Elsevier Science & Technology
DOI: 10.1016/s0065-3276(10)59003-8
  • Mathematics
  • Physics


Publisher Summary The theoretical study of solvent effects is extremely demanding because it requires extensive sampling of the configurational space of the solute–solvent system. The averaged solvent electrostatic potential (ASEP)/molecular dynamics (MD) is a method that permits to combine a high-level quantum mechanical description of the solute with a detailed, microscopic, description of the solvent. The main characteristics of ASEP/ MD are (1) a reduced number of quantum calculations that permits to increase the description level of the solute molecule; (2) because the solvent is described through MM force fields, there exists a great flexibility to include both bulk and specific interactions into the calculations; (3) at the end of the procedure, the solute wave function and the solvent structure become mutually equilibrated—that is, the solute is polarized by the solvent and the solvent structure is in equilibrium with the polarized solute charge distribution; and (4) the method permits to find, in an efficient way, the geometry of critical points. This chapter provides an overview of applications of the ASEP/MD method to different systems and phenomena.

There are no comments yet on this publication. Be the first to share your thoughts.


Seen <100 times

More articles like this

FURSMASA: a new approach to rapid scoring function...

on Proteins Structure Function an... May 15, 2008

Solvent effects and potential of mean force: a mul...

on Physical Chemistry Chemical Ph... Oct 07, 2014

A resonance Raman study of solvent effects on the...

on Chemical Physics Letters Jan 01, 1989

Proton NMR spectroscopy of solvent-saturable reson...

on Magnetic Resonance in Medicine July 1998
More articles like this..