Theoretical insight into the conversion of glucose to 5-hydroxymethylfurfural in subcritical water
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Fuel Chemistry and Technology"
DOI: 10.1016/s1872-5813(21)60124-x
Abstract: Abstract The reaction mechanism of the isomerization of glucose to fructose and further dehydration of fructose to 5-hydroxymethylfurfural (5-HMF) in subcritical water was investigated by the dispersion-corrected density functional theory (DFT-D) method with Dmol3 package… read more here.
Keywords: solvent model; water; kcal mol; conversion ... See more keywords
Solvent Model Benchmark for Molecular Dynamics of Glycosaminoglycans
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c01472
Abstract: In computational studies of glycosaminoglycans (GAGs), a group of anionic, periodic linear polysaccharides, so far there has been very little discussion about the role of solvent models in the molecular dynamics simulations of these molecules.… read more here.
Keywords: model benchmark; molecular dynamics; solvent models; solvent model ... See more keywords
Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2023 at "RSC Advances"
DOI: 10.1039/d2ra08180f
Abstract: Inspired by the recent work from Noé and coworkers on the development of machine learning based implicit solvent model for the simulation of solvated peptides [Chen et al., J. Chem. Phys., 2021, 155, 084101], here… read more here.
Keywords: solvent model; based implicit; implicit solvent; machine learning ... See more keywords