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The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. The authors would like to thank Benginur Demir for sharing the 1,2-propanediol dehydration experimental data. Berendsen, H. The missing term in effective pair potentials. Best, R.

Optimization of the additive CHARMM all-atom protein force field targeting improved sampling from the backbone and side chain and dihedral angles. Theory Comput. Beutler, T. Avoiding singularities and numerical instabilities in free-energy calculations based on molecular simulations. Bonthuis, D.


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Buhvestov, U. Solute-solvent and solvent-solvent interactions in binary solvent mixtures. Part 7. Comparison of the enhancement of the water structure in alcohol-water mixtures measured by solvatochromic indicators.

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