ACC1 Fab fragment in complex with citrullinated CII616-639 epitope of collagen type II (ptm23) (313K, 40°C, 100 ns): random seed #1. Contains PDBs every 50 ns. Includes free binding energy calculation
This dataset contains all-atom molecular dynamics trajectories of TMPRSS2 (apo). The data was generated with openMM 7.4.0 with the CHARMM36 force field in the NPT ensemble at 310 K. Details about the
MD simulation of POPC bilayer with OPLS3e force field, 200 mM NaCl part 2 (500-1000ns) Dataset contains trajectories (_trj) for the last 500ns of the 1000ns trajectory and topology (-out.cms). For the