Ab initio investigation of the first hydration shell of glucose.
Sign Up to like & getrecommendations! Published in 2020 at "Carbohydrate research"
DOI: 10.1016/j.carres.2020.108114
Abstract: The interaction between sugars and water molecules plays a crucial role in exploring the complex metabolic reactions of living systems. The fully random conformational search is employed to investigate the first hydration shell structure of… read more here.
Keywords: water; first hydration; water molecules; hydration shell ... See more keywords
Low temperature dependence of protein-water interactions on barstar surface: A nano-scale modelling
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2018.10.041
Abstract: Abstract The dynamics of the hydration shell of the inhibitor barstar is analysed at low temperature (300–243 K), through all-atom molecular dynamics simulations, and compared with that of bulk water. The relaxation of residence times of… read more here.
Keywords: protein hydration; hydration shell; low temperature; temperature ... See more keywords
A theoretical assessment of the primary hydration shell formation for calcium pyrophosphate
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.04.077
Abstract: Abstract The hydration behaviour of calcium pyrophosphate (CPP) was investigated via Density Functional Quantum mechanical calculations (DFT), carried out on isolated monomeric CPP-water complexes. Formation free energies for the first hydration shell shows that hydrates… read more here.
Keywords: primary hydration; water; hydration shell; calcium pyrophosphate ... See more keywords
Observation of Extremely Weakly Interacting OH (∼3600 cm–1) in the Vicinity of High Charge Density Metal Ions (Mz+; z = 1, 2, 3): A Structural Heterogeneity in the Extended Hydration Shell
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b09692
Abstract: Hydration of metal ions is critical to their adsorption, complexation, and discharge but remained elusive due to counterion interference. We introduce Raman difference spectroscopy with simultaneous curve fitting (RD-SCF) analysis to quantitatively retrieve the counterion-free… read more here.
Keywords: hydration shell; high charge; metal ions; charge density ... See more keywords
Hydrophobic but water-friendly: favourable water-perfluoromethyl interactions promote hydration shell defects.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.9b06862
Abstract: Although perfluorination is known to enhance hydrophobicity and influence protein activity, its influence on hydration-shell structure and thermodynamics remains an open question. Here we address that question by combining experimental Raman multivariate curve resolution spectroscopy… read more here.
Keywords: water friendly; water; hydration shell; hydrophobic water ... See more keywords
The primary gas phase hydration shell of hydroxide
Sign Up to like & getrecommendations! Published in 2023 at "Science Advances"
DOI: 10.1126/sciadv.adf4309
Abstract: The number of water molecules in hydroxide’s primary hydration shell has been long debated to be three from the interpretation of experimental data and four from theoretical studies. Here, we provide direct evidence for the… read more here.
Keywords: gas phase; hydration; hydration shell; hydroxide primary ... See more keywords
Thermal tuning of protein hydration in a hyperthermophilic enzyme
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2022.1037445
Abstract: Water at the protein surface is an active biological molecule that plays a critical role in many functional processes. Using NMR-restrained MD simulations, we here addressed how protein hydration is tuned at high biological temperatures… read more here.
Keywords: hydration; hydration shell; sso acp; protein hydration ... See more keywords