title: In silico analysis of the structural dynamics and substrate recognition determinants of the human mitochondrial carnitine/acylcarnitine SLC25A20 transporter
author: Pasquadibisceglie, Andrea
description: Structural models and MD trajectories analyzed in the original article "In silico analysis of the structural dynamics and substrate recognition determinants of the human mitochondrial carnitine/acylcarnitine SLC25A20 transporter". Topologies and trajectories were stripped of the water molecules. - "alphafold2" contains the c-state and m-state models obtained with alphafold2 and colabfold_advanced, respectively; - "slc25a20_cstate" contains the parameter/topology file (slc25a20_cstate_nowat.parm7), the MD simulations of the c-model of the slc25a20 apo protein (prod1_nowat_skip10.nc, prod2_nowat_skip10.nc), and the representative structure used to analyzed the transmembrane helices (cstate1.pdb); - "slc25a20_mstate" contains the parameter/topology file (slc25a20_mstate_nowat.parm7), the MD simulations of the m-state model of the slc25a20 apo protein (prod1_nowat_skip10.nc, prod2_nowat_skip10.nc), and the representative structure used to analyzed the transmembrane helices (cstate2.pdb); - "slc25a20_car" contains the parameter/topology file (slc25a20_carn_nowat.parm7, slc25a20_carn2_nowat.parm7), the MD simulations of the slc25a20-carnitine complex (prod1_nowat_skip2.nc, prod2_nowat_skip2.nc), and a representative structure (snapshot_slc25a20-car.pdb); - "slc25a20_pcar" contains the parameter/topology file (slc25a20_pcarn_nowat.parm7, slc25a20_pcarn2_nowat.parm7), the MD simulations of the slc25a20-propionylcarnitine complex (prod1_nowat_skip2.nc, prod2_nowat_skip2.nc), and a representative structure (snapshot_slc25a20-pcar.pdb). If you include these data in your manuscript, please cite: Pasquadibisceglie A, Quadrotta V and Polticelli F "In silico analysis of the structural dynamics and substrate recognition determinants of the human mitochondrial carnitine/acylcarnitine SLC25A20 transporter"