Structural stability assessment during the MD simulations. The first row presents the interaction potential energy assessed for all dimers using Coulomb and Lennard-Jones terms. The images in the left column depict the wt and mutant homodimers (TWI_A/TWI_B), and the images in the right column depict the wt and mutant heterodimers (E47/TWI). The second row represents the variation of the solvent accessible surface area (SASA) for the dimers and was calculated by subtracting the sum of the SASA of the individual monomers from the SASA of their respective dimer [ΔSASA = TWI_A/TWI_B SASA – (TWI_A SASA + TWI_B SASA)]. The ΔSASA for the homodimers is presented in the left column and the heterodimer value is presented in the right column. The RMSD analysis (third and fourth row) for all of the monomers was calculated as a function of the backbone structure and separately according to the monomers. The third row images represent homodimer monomers (in the left column TWI_A and in the right column TWI_B wt and mutant monomers), and on the fourth row the heterodimer monomers are depicted (E47 monomers in the left column and TWI wt and mutant monomers in the right column). Å – angstrom (10-10 m); kJ – kilojoule (103joules); mol - 6,02 · 1023 particles; ns – nanoseconds (10-9 s).
Maia et al. BMC Bioinformatics 2012 13:184 doi:10.1186/1471-2105-13-184