Polyamines have important roles in the modulation of the cellular function and are ubiquitous in cells. The polyamines putrescine2+, spermidine3+, and spermine4+ represent the most abundant organic co
Files with the initial aptamer structures (wt and three mutant forms) and their complexes with ATP after docking, used in the MD simulations, along with MD simulation trajectories and meta-eABF simula
This dataset contains the raw data from the replicate molecular dynamics simulations of Bisphenol A (BPA) bound to AR, BRAF, and ESR1, as described in the associated manuscript. It includes the initia
