DNA_gyrase

Equilibrium and nonequilibrium simulations of the ATPase domain of Mycobacterium tuberculosis DNA gyrase.

All NPT simulations were performed with Gromacs using the AMBER99SB-ILDN forcefield for the protein and the general AMBER force field for the nucleotides. The DNA_gyrase folder, in addition to the gromacs input files (in the .tpr format), also contains the all equilibrium and D-NEMD trajectories for the gyrase:AMPPNP and gyrase:ATP complexes (in the .xtc format).

Deposited by Sofia Oliveira, University of Bristol