EXPLORING THE POTENTIAL ROLE OF MOLECULAR DYNAMICS SIMULATIONS FOR RATIONALIZING RP-HPLC METHOD DEVELOPMENT: TENTATIVE CORRELATION OF SOLVATION AND RETENTION FACTOR
Molecular simulations are an important research tool used to explore and provide insights to a variety of phenomena in molecular systems. There has been a seldom application of these tools in High Performance liquid chromatography. Whilst the preferred techniques for method development in HPLC have been successful, they solely depend on guides proposed in different texts which in turn have limitations and consume a considerable amount of time as they are based on a trial and error approach. In this work we will utilize the molecular modelling principle tools from molecular dynamics to consider molecular simulations as an alternative approach towards method development in reversed phase-high performance chromatography. The analysis obtained from the molecular simulations is examined to extract information on the mobile phase-analyte interactions, effects of ions on those interactions and the effects of change in mobile phase composition on the interaction. The results of the analysis will shine a light on the significance of molecular simulations in method development and its possible application in mobile phase modelling.