Development of novel antibiotics agains R67 DHFR

Supporting data for "Computational development of inhibitors of plasmid-borne bacterial dihydrofolate reductase", published in  "Antibiotics". 

https://doi.org/10.3390/antibiotics11060779

QM_inputs.zip - Firefly 8.0 input files for  geometry optimizations (xxx.txt) , single-point energies in the gas phase (xxx_SP.txt) and single-point energies in solution   (xxx_SP_pcm.txt). 

QM_outputs.zip   - Firefly 8.0  output files for the geometry optimizations (xxx.out) , single-point energies in the gas phase (xxx_SP.out) and single-point energies in solution   (xxx_SP_pcm.out)

S_aureus_DHFR_ligand_32_snapshots.zip   - PDB snapshots of three different runs of the complex between S. aureus DHFR (PDB:3FRE) and ligand 32.  To convert file names to position in the trajectory (in nanoseconds) , please divide the snapshot number by 4  (e.g. 3fre_32k_2nd_run_00100.pdb corresponds to the snapshot at 100/4=25 ns along the trajectory in the second simulation)

human_DHFR_and_R67_DHFR_snapshots.zip - PDB snapshots of three different runs of the complex between human DHFR or R67 and ligands 31 , 32, deprotonated 1 (1k),  protonated 1, (1l), protonated dihydrofolate (1g) and deprotonated dihydrofolate (1f).  To convert file names to position in the trajectory (in nanoseconds) , please divide the snapshot number by 8  (e.g. hDHFR_32k_2nd_runr_00100.pdb corresponds to the snapshot at 100/8=12.5 ns along the trajectory in the second simulation of the complex of human DHFR bound to ligand 32)

MD_inputs_and_scripts.zip  - YASARA scenes and macros to perform the moleuclar dynamics simulations and analyze the MD trajectories