The Solvation Structure Dynamics and Hydrogen Bond Properties In Aqueous Mixtures Of Organic and or Ionic Co Solutes With Industrial Environmental and Biological Relevance A Molecular Dynamics Simulation Study

Abstract

Aqueous solutions of co-solutes are an indispensable part of our life today, not only due newlineto their ubiquity but also due to their crucial roles in impacting the environment, newlinebiological processes as well as utility in industrial applications. There are certain cosolutes newlinethat have multiple roles in the ecological cycle that swim around in our body newlinefluids and are also used as synthetic reagents. Co-solutes in the form of osmolytes and newlineions/salts have been known to influence protein function and conformations. Other cosolutes, newlinein their aqueous solutions, can form composites in effluents or in the newlineatmosphere that might be environmentally relevant to study. As part of the scientific newlinecommunity, it is important for us to unleash the potential of the aqueous mixtures of newlinesuch co-solutes by delving into the microscopic interactions in the solution. The newlineproperties of the hydrogen bonded network structure in the solution can be quantified newlineby calculations of the average hydrogen bond number, energies and lifetimes newlineconcomitantly with observations of the perturbations of the tetrahedral order in the newlinewater structure. Study of the ion solvation and dynamics in various co-solute solutions newlinecould provide an impetus to knowledge of the conducting properties of such mixtures newlineand relevance towards separation and extraction processes through ion chelation or newlinedifferential translational/rotational motion. Simulations of biologically-relevant newlinepeptides in various co-solute solutions can provide bio-mimetic environments in which newlinethe preferred (whether or not bio-active) conformations of peptides in various osmolyte newlinesolutions could be ascertained. Such studies in this direction could aid understanding newlineof how cocktails of such co-solutes could be used in therapy for prevention of diseases newlinearising owing to protein misfolding. newline