Sundar, Smrithi; Sandilya, Avilasha A.; Priya, M. Hamsa published the artcile< Unraveling the Influence of Osmolytes on Water Hydrogen-Bond Network: From Local Structure to Graph Theory Analysis>, Recommanded Product: (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol, the main research area is osmolyte water hydrogen bond network MD simulations graph theory; protein conformation water osmolyte MD simulation graph theory.
Water structure in aqueous osmolyte solutions, deduced from the slight alteration in the water-water radial distribution function, the decrease in water-water hydrogen bonding, and tetrahedral ordering based only on the orientation of nearest water mols. derived from the mol. dynamics simulations, appears to have been perturbed. A careful anal., however, reveals that the hydrogen bonding and the tetrahedral ordering around a water mol. in binary solutions remain intact as in neat water when the contribution of osmolyte-water interactions is appropriately incorporated. Furthermore, the distribution of the water binding energies and the water excess chem. potential of solvation in solutions are also pretty much the same as in neat water. Osmolytes are, therefore, well integrated into the hydrogen-bond network of water. Indeed, osmolytes tend to preferentially hydrogen bond with water mols. and their interaction energies are strongly correlated to their hydrogen-bonding capability. The graph network anal., further, illustrates that osmolytes act as hubs in the percolated hydrogen-bond network of solutions The degree of hydrogen bonding of osmolytes predominantly determines all of the network properties. Osmolytes like ethanol that form fewer hydrogen bonds than a water mol. disrupt the water hydrogen-bond network, while other osmolytes that form more hydrogen bonds effectively increase the connectivity among water mols. Our observation of minimal variation in the local structure and the vitality of osmolyte-water hydrogen bonds on the solution network properties clearly imply that the direct interaction between protein and osmolytes is solely responsible for the protein stability. Further, the relevance of hydrogen bonds on solution properties suggests that the hydrogen-bonding interaction among protein, water, and osmolyte could be the key determinant of the protein conformation in solutions
Journal of Chemical Information and Modeling published new progress about Binding energy (of water mols.). 492-62-6 belongs to class alcohols-buliding-blocks, and the molecular formula is C6H12O6, Recommanded Product: (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol.
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