Molecular dynamics simulation based analysis of celecoxib-polymer interactions

This dataset contains scripts and coordinate files for running and analysing molecular dynamics simulations to investigate celecoxib-polymer interactions in aqueous solution. Trajectory files (stripped of water and ions) are included. The associated study is described in: " Comparative analysis of drug-salt-polymer interactions by experiment and molecular simulation improves biopharmaceutical performance", Sumit Mukesh, Goutam Mukherjee, Ridhima Singh, Nathan Steenbuck, Carolina Demidova, Prachi Joshi, Abhay T. Sangamwar, Rebecca C. Wade, submitted.