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Title |
A statistical geometry analysis of simulated water-DMSO and water-MeCN binary mixtures for biomolecular studies
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Authors |
Neetu Singh Yadav & Devapriya Choudhury*
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Affiliation |
1School of Biotechnology, Jawaharlal Nehru University, New Delhi-110067, India
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Article Type |
Hypothesis
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Date |
Received July 5, 2018; Revised July 8, 2018; Accepted July 8, 2018; Published July 30, 2018
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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.
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Keywords: |
Statistical geometry, Microheterogeneity, Molecular Dynamics.
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Citation |
Yadav & Choudhury. Bioinformation 14(7): 350-356 (2018)
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Edited by |
P Kangueane
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ISSN |
0973-2063
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Publisher |
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License |
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
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