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
Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00169
Abstract: Quantitative prediction of physical properties of liquids is important for many applications. Computational methods based on either explicit or implicit solvent models can be used to approximate thermodynamics properties of liquids. Here, we evaluate the… read more here.
Keywords: solvent models; explicit solvent; solvent; model ... See more keywords
Explicit and Hybrid Solvent Models for Estimates of Parameters Relevant to the Reduction Potential of Ethylene Carbonate
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms232415590
Abstract: Using ethylene carbonate as a sample solvent, we investigated two molecular parameters used to estimate the reduction potential of the solvent: electron affinity, and the energy of the lowest unoccupied molecular orbital (LUMO). The results… read more here.
Keywords: ethylene carbonate; solvent; solvent models; hybrid solvent ... See more keywords