Study of aggregate formation of caffeine in water by molecular dynamics simulation
R Sanjeewa, S Weerasinghe - Computational and Theoretical Chemistry, 2011 - Elsevier
The driving force of assembly formation of caffeine in water has been studied using
molecular dynamics (MD) as the tool. A total of 340ns long MD simulations were conducted
with different caffeine concentrations in aqueous solutions. For the study of concentration
dependence of aggregate formation all the simulations were performed in isothermal
isobaric ensembles, where, pressure was maintained at 1bar and temperature was kept at
300K. The thermodynamics of aggregate formation were investigated at 1bar by varying the …
molecular dynamics (MD) as the tool. A total of 340ns long MD simulations were conducted
with different caffeine concentrations in aqueous solutions. For the study of concentration
dependence of aggregate formation all the simulations were performed in isothermal
isobaric ensembles, where, pressure was maintained at 1bar and temperature was kept at
300K. The thermodynamics of aggregate formation were investigated at 1bar by varying the …
以上显示的是最相近的搜索结果。 查看全部搜索结果