SOLVATION OF ALANINE DIPEPTIDE - A QUANTUM-MECHANICAL TREATMENT

Authors
GOULD IR HILLIER IH
Citation
Ir. Gould et Ih. Hillier, SOLVATION OF ALANINE DIPEPTIDE - A QUANTUM-MECHANICAL TREATMENT, Journal of the Chemical Society, Chemical Communications, (11), 1993, pp. 951-952
Citations number
16
Categorie Soggetti
Chemistry
Journal title
Journal of the Chemical Society, Chemical Communications → ACNP
ISSN journal
00224936
Issue
11
Year of publication
1993
Pages
951 - 952
Database
ISI
SICI code
0022-4936(1993):11<951:SOAD-A>2.0.ZU;2-F
Abstract
The self-consistent reaction field model is used with an ab initio wav efunction to predict the structure and energetics of conformers of the alanine dipeptide in aqueous solution; the predictions are in good ag reement with the limited experimental data available and with molecula r dynamics simulations.