A Comparative QSRR Study on Enantioseparation of Ethanol Ester Enantiomers in HPLC Using Multivariate Image Analysis, Quantum Mechanical and Structural Descriptors
Sign Up to like & getrecommendations! Published in 2017 at "Journal of The Chinese Chemical Society"
DOI: 10.1002/jccs.201600253
Abstract: Quantitative structure–retention relationship study was carried out for predicting the retention times of twenty-six 1-(2-naphtyl)-1 ethanol ester enantiomers in high-pressure liquid chromatography by using original molecular, quantum mechanical, and multivariate image analysis (MIA) descriptors. Multiple… read more here.
Keywords: ethanol ester; structural descriptors; image analysis; ester enantiomers ... See more keywords
Machine learning hydrogen adsorption on nanoclusters through structural descriptors
Sign Up to like & getrecommendations! Published in 2018 at "npj Computational Materials"
DOI: 10.1038/s41524-018-0096-5
Abstract: Catalytic activity of the hydrogen evolution reaction on nanoclusters depends on diverse adsorption site structures. Machine learning reduces the cost for modelling those sites with the aid of descriptors. We analysed the performance of state-of-the-art… read more here.
Keywords: adsorption; machine learning; energy; structural descriptors ... See more keywords
Development of structural descriptors to predict dissolution rate of volcanic glasses: molecular dynamic simulations
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Ceramic Society"
DOI: 10.1111/jace.18265
Abstract: Establishing the composition-structure-property relationships for amorphous materials is critical for many important natural and engineering processes, including the dissolution of highly complex volcanic glasses. In this investigation, we performed force field molecular dynamics (MD) simulations… read more here.
Keywords: volcanic glasses; development structural; dissolution; predict dissolution ... See more keywords
COYOTE: Sequence-derived structural descriptors-based computational identification of glycoproteins
Sign Up to like & getrecommendations! Published in 2022 at "Journal of bioinformatics and computational biology"
DOI: 10.1142/s0219720022500196
Abstract: Glycoproteins play an important and ubiquitous role in many biological processes such as protein folding, cell-to-cell signaling, invading microorganism infection, tumor metastasis, and leukocyte trafficking. The key mechanism of glycoproteins must be revealed to model… read more here.
Keywords: structural descriptors; sequence derived; sequence; identification glycoproteins ... See more keywords