pH-dependent activation in hENT3

This record provides the data and code associated with our study on pH-dependent conformational regulation in human equilibrative nucleoside transporters 3 (hENT3), using a combination of conventional molecular dynamics (cMD) and constant pH MD (cpHMD). AlignmentIndependent_dcor.zip: Python scripts for distance correlation (dCor) analysis, representative structural outputs in PDB format, and a UCSF Chimera session file for visualization.hENT3_cMD_acidic.zip, hENT3_cMD_neutral.zip, hENT3_cpHMD_pH5.5.zip, hENT3_cpHMD_pH7.4.zip: Simulation systems and topology in AMBER format to support reproducibility of the results.Representative_conformations.zip: Representative conformations used in Figure 2A, 3A and 2C.Model_parameter.zip: Initial model and adenosine's parameter Data and simulation input files are released under a CC-BY 4.0 license.