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
WaterKit: Thermodynamic Profiling of Protein Hydration Sites.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01087
Abstract: Water desolvation is one of the key components of the free energy of binding of small molecules to their receptors. Thus, understanding the energetic balance of solvation and desolvation resulting from individual water molecules can… read more here.
Keywords: waterkit thermodynamic; protein hydration; water; water molecules ... 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
Seeking Solvation: Exploring the Role of Protein Hydration in Silk Gelation
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27020551
Abstract: The mechanism by which arthropods (e.g., spiders and many insects) can produce silk fibres from an aqueous protein (fibroin) solution has remained elusive, despite much scientific investigation. In this work, we used several techniques to… read more here.
Keywords: hydration; protein hydration; gelation; role ... See more keywords