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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.

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