화학공학소재연구정보센터
Chemistry Letters, Vol.42, No.5, 473-475, 2013
Macrodipole Moment of Polypeptides in beta-Sheet and Its Prediction from Dipole Moments of Amino Acid Residues as Building Blocks: Alanine and Glycine in beta-Strand
The macrodipole moment of a beta-sheet depends on the number and length of beta-strands, as well as whether it is parallel or antiparallel. Here, we propose the VSHB beta model, in which the dipole moments of amino acid residues are used as building blocks to predict the macrodipole moment of a beta-sheet. Once a set of VSHB beta models is available, large-scale MO calculations will not be needed to obtain local dipole moments or macrodipole moments of large polypeptides in beta-sheets.