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
Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules
Sign Up to like & getrecommendations! Published in 2020 at "RSC Advances"
DOI: 10.1039/d0ra06392d
Abstract: Standardized statistical analysis of many methods to assign net atomic charges revealed relative charge transfer magnitudes and confluent correlations. read more here.
Keywords: statistical analysis; assign net; net atomic; standardized statistical ... See more keywords
DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges.
Sign Up to like & getrecommendations! Published in 2021 at "Briefings in bioinformatics"
DOI: 10.1093/bib/bbaa183
Abstract: Atomic charges play a very important role in drug-target recognition. However, computation of atomic charges with high-level quantum mechanics (QM) calculations is very time-consuming. A number of machine learning (ML)-based atomic charge prediction methods have… read more here.
Keywords: graph convolutional; convolutional network; deepatomiccharge new; prediction ... See more keywords
Density functional modelling studies of chloride-substituted Schiff bases as corrosion inhibitors: Optimized geometries, atomic charges, solvent and non-linear optical effects
Sign Up to like & getrecommendations! Published in 2017 at "Protection of Metals and Physical Chemistry of Surfaces"
DOI: 10.1134/s2070205116060241
Abstract: The anti-corrosive properties, optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP) surfaces and non-linear optical (NLO) effects of some chloride-substituted Schiff bases salicylaldimine (R), N-(2-chlorophenyl)salicyaldimine (2Cl–R), N-(3-chlorophenyl)salicyaldimine (3Cl–R) and N-(4-chlorophenyl)salicyaldimine (4Cl–R) have been investigated… read more here.
Keywords: density functional; non linear; substituted schiff; chloride substituted ... See more keywords