Comment to 'Calculation of the Dipole Moment for Polypeptides Using the Generalized Born-Electronegativity Equalization Method:Results in Vacuum and Continuum-Dielectric Solvent'

摘要

In the past decades among the theoretical models devised for including polarization in molecular mechanics,those based on the electronegativity or chemical potential equalization were found to be suitable for several reasons:transferability of the characteristic parameters (typically atomic electronegativity and hardness),applicability to different thermodynamic states of the system,computational time saving,theoretical appealing (all electronegativity equalization models are based on the density functional theory,DFT).