Predicting partial atomic charges in siliceous zeolites
Sign Up to like & getrecommendations! Published in 2019 at "Microporous and Mesoporous Materials"
DOI: 10.1016/j.micromeso.2018.10.028
Abstract: Abstract Partial atomic charge, which determines the magnitude of the Coulombic non-bonding interaction, represents a critical parameter in molecular mechanics simulations. Partial charges may also be used as a measure of physical properties of the… read more here.
Keywords: atomic charges; siliceous zeolites; partial atomic; partial charges ... See more keywords
Derivation of original RESP atomic partial charges for MD simulations of the LDAO surfactant with AMBER: applications to a model of micelle and a fragment of the lipid kinase PI4KA
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2015.1135822
Abstract: In this paper, we describe the derivation and the validation of original RESP atomic partial charges for the N, N-dimethyl-dodecylamine oxide (LDAO) surfactant. These charges, designed to be fully compatible with all the AMBER force… read more here.
Keywords: original resp; ldao surfactant; atomic partial; resp atomic ... See more keywords