1 Result(s)

Article

Intermediate electrostatic field for the elongation method

A simple way to improve the accuracy of the fragmentation methods is proposed. The formalism was applied to the elongation (ELG) method at restricted open-shell Hartree-Fock (ROHF) level of theory. The α-helix...

Piotr Kuźniarowicz, Kai Liu, Yuriko Aoki, Feng Long Gu… in Journal of Molecular Modeling (2014)