Development of a molecular mechanics force field for caffeine to investigate the interactions of caffeine in different solvent media
R Sanjeewa, S Weerasinghe - Journal of Molecular Structure: THEOCHEM, 2010 - Elsevier
A new molecular mechanics force field was developed for caffeine molecule by considering
different atom types of the molecule and structural and chemical properties of it with the use
of molecular simulation methods. Experimental data such as diffusion coefficient, solvation
enthalpy and number of hydrogen bonds of caffeine in water and caffeine in aqueous urea
solutions were incorporated to validate the new force field. At the end aggregation of
caffeine in water and dispersion of caffeine molecules in 8M urea, which found in laboratory …
different atom types of the molecule and structural and chemical properties of it with the use
of molecular simulation methods. Experimental data such as diffusion coefficient, solvation
enthalpy and number of hydrogen bonds of caffeine in water and caffeine in aqueous urea
solutions were incorporated to validate the new force field. At the end aggregation of
caffeine in water and dispersion of caffeine molecules in 8M urea, which found in laboratory …
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