Polarization effects in molecular interactions
✍ Scribed by F. Javier Luque; François Dehez; Christophe Chipot; Modesto Orozco
- Book ID
- 112232677
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 2011
- Tongue
- English
- Weight
- 166 KB
- Volume
- 1
- Category
- Article
- ISSN
- 1759-0876
- DOI
- 10.1002/wcms.32
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📜 SIMILAR VOLUMES
A strategy to introduce multipole-induced polarization effects into quantum mechanical particles is presented. The strategy takes advantage of perturbation theory, and allows one to introduce polarization effects into the Ž . generalized molecular interaction potential GMIP previously defined by our
An extension of the SIBFA polarizable molecular mechanics procedure to flexible oligopeptides is reported. The procedure is evaluated by computing the relative conformational energies, deltaE(conf), of the alanine tetrapeptide in 10 representative conformations, which were originally derived by Beac