Title of article
A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges
Author/Authors
Bryce، نويسنده , , Richard A. and Buesnel، نويسنده , , Robert and Hillier، نويسنده , , Ian H. and Burton، نويسنده , , Neil A.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1997
Pages
5
From page
367
To page
371
Abstract
A solvation model is described which utilises a hybrid quantum mechanical/molecular mechanical potential incorporating solvent polarization via a classical fluctuating charge method. The model is implemented within a molecular dynamics scheme which treats the fluctuating charges as dynamical variables and is validated using a number of dimers involving water.
Journal title
Chemical Physics Letters
Serial Year
1997
Journal title
Chemical Physics Letters
Record number
1771682
Link To Document