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ABSTRACT:
SUBMITTER: Marianski M
PROVIDER: S-EPMC3271136 | biostudies-literature | 2012 Feb
REPOSITORIES: biostudies-literature
Marianski Mateusz M Dannenberg J J JJ
The journal of physical chemistry. B 20120123 4
We present density functional theory (DFT) calculations at the X3LYP/D95(d,p) level on the solvation of polyalanine α-helices in water. The study includes the effects of discrete water molecules and the CPCM and AMSOL SM5.2 solvent continuum model both separately and in combination. We find that individual water molecules cooperatively hydrogen-bond to both the C- and N-termini of the helix, which results in increases in the dipole moment of the helix/water complex to more than the vector sum of ...[more]