Abstract
Water-Dimethylsulfoxide (DMSO) and water-Acetonitrile (MeCN) binary mixtures at various molar ratios ranging from 0 to 1 are studied using Molecular Dynamics (MD) simulations. Hydration properties of water in different regions of MeCN/DMSO are investigated by using the statistical geometry approach. The obtained results reveal that in water-DMSO simulations both water and solvent molecules prefer to be in mixed cluster forms, depending upon the concentration of DMSO. While in case of water-MeCN mixtures, self-association of water and acetonitrile molecules, take place, showing microheterogeneity associated with the water- MeCN binary mixtures. The results highlight the utility of statistical geometric analysis of MD simulation data of binary liquid mixtures for rapid screening of polar organic solvents in non-aqueous enzymology.
Highlights
A key element of research in non-aqueous enzymology is to screen for suitable organic solvents that have minimal effects on the structure of the enzyme of interest, or to screen for enzymes that are stable when high concentrations of polar organic solvents (POS) are added to the surrounding medium
We test this hypothesis by analyzing Molecular Dynamics (MD) simulations of binary mixtures water and two organic solvents viz., Acetonitrile (MeCN) and Dimethyl sulphoxide (DMSO), both of which are known to significantly affect the structure of proteins dissolved in them
Since the tetrahedral obtained by Delaunay tessellation do not contain any other point within them, points across any edge of a given tetrahedron are by definition nearest neighbors. We used this property to carry out nearest neighbor analysis of different atoms in our binary mixtures. For this we considered only two types of atoms, the first type denoted by W consisted of only the Oxygen atoms of water molecules and the second type, denoted by S could consist of any non-hydrogen atom from the POS, which in case of MeCN could either be carbon or nitrogen, or carbon, oxygen and sulphur in case of DMSO
Summary
A key element of research in non-aqueous enzymology is to screen for suitable organic solvents that have minimal effects on the structure of the enzyme of interest, or to screen for enzymes that are stable when high concentrations of polar organic solvents (POS) are added to the surrounding medium. We test this hypothesis by analyzing MD simulations of binary mixtures water and two organic solvents viz., Acetonitrile (MeCN) and Dimethyl sulphoxide (DMSO), both of which are known to significantly affect the structure of proteins dissolved in them. Systems and Methods: Molecular Dynamics Simulations: A series of MD simulations were carried out for mixtures of water and POS (MeCN and DMSO) where the concentration of the organic solvent was varied.
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