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
Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.8b00848
Abstract: Rational drug design involves a vast amount of computations to get thermodynamically reliable results and often relies on atomic charges as a means to model electrostatic interactions within the system. Computational inefficiency often hampers the… read more here.
Keywords: complexity; empirical partial; iterative solvers; partial atomic ... See more keywords
Benchmarking various types of partial atomic charges for classical all-atom simulations of metal-organic frameworks.
Sign Up to like & getrecommendations! Published in 2022 at "Nanoscale"
DOI: 10.1039/d2nr00354f
Abstract: The density derived electrostatic and chemical (DDEC) approach for calculating the charges of atoms in a metal-organic framework (MOF) is considered to be the most accurate (yet computationally costly) one among many charge-assignment methods. Here,… read more here.
Keywords: benchmarking various; various types; types partial; metal organic ... See more keywords