Standard MD simulations of the Human Acetyl-CoA transporter SLC33A1

This dataset contains input files, trajectories , force field parameters, and analysis output from the molecular dynamics simulations supporting manuscript. Kim, U., Wang, D.-M., Yoon, G.-Y., Kim, K., Sim, W.-W., Park, B. & Cho, H.-S. Cryo-EM structures of human SLC33A1 reveal a conformation-gated acetyl-CoA recognition state. [Journal Name, Year]. DOI: [to be added upon acceptance] Folder content: ├── SLC33A1-Apo/ - Standard MD ├── 0_system/ - System setup files (starting structure, topology, mdps) ├── MD1/ Replica1 ├── MD2/ Replica 2 ├── MD3/ Replica 3 └── MD4/ Replica 4 |── SLC33A1-Acetyl-CoA-bound state/ ├── 0_system/ ├── MD1/ └── MD2/