A modified electronegativity equalization method for fast and accurate calculation of atomic charges in large biological molecules.

Abstract

To further extend the EEM approach to improve its accuracy, a new approach, in which the different connectivities and hybridized states are introduced to represent the different chemical environments, has been developed. The C, O and N atoms are distinguished between different hybridized states. Different states of hydrogen atoms are defined according to… (More)
DOI: 10.1039/b821696g

Topics

Cite this paper

@article{Ouyang2009AME, title={A modified electronegativity equalization method for fast and accurate calculation of atomic charges in large biological molecules.}, author={Yongzhong Ouyang and Fei Ye and Yizeng Liang}, journal={Physical chemistry chemical physics : PCCP}, year={2009}, volume={11 29}, pages={6082-9} }