Data set contains 3 folders: 1) Protein preparation (1LPB) 2) XP Docking of Bromhexine and Orlistat 3) MD Simulation of Bromhexine and Orlistat (3 replicates)
Crystal structure of mAb 15A in complex with COMP-epitope P6 (313K, 40°C, 100 ns): random seed #2. Contains PDBs every 50 ns. Includes free binding energy calculations.
PDB: 3G04, Crystal structure of TSH receptor in complex with human mAb autoantibody M22 (311K, 38°C, 400 ns): random seed #4 > RMSD, SASA, RMSF, Rg, H-bonds
Chain A and chain B sequences for selected heterodimer designs, their total energies, and binding energies, in REUs. The first six designs were selected based on the total energy of the heterodimer (−