Figure S4. In silico mutagenesis. (a)... | Rockefeller University Press

Figure S4.

In silico mutagenesis. (a) PMF profiles for Na+ permeation through C (PDB ID: 7QKO), 9′ mutants (7QKO-βL9′S, 7QKO-α2L9′S, and 7QKO-βδεL9′S), and O (PDB ID: 7QL6) AChRs. PMF profiles of both WT and mutant systems are converging in the last 100 ns of simulation. (b) The initial system setup for the mutated AChRs, βL9′S (left), α2L9′S (middle), and βδεL9′S (right), embedded in POPC lipid bilayer. The mutated serine residues are shown as scaled van der Waal spherical representation with default atomic colors as implemented in VMD. The rendering and color scheme is as in Fig. 1 b. (c) Time evolution of Cα RMSDs of the C, mutants (mentioned above) and O AChRs for the TMD over equilibrium simulation run.

In silico mutagenesis. (a) PMF profiles for Na⁺ permeation through C (PDB ID: 7QKO), 9′ mutants (7QKO-βL9′S, 7QKO-α₂L9′S, and 7QKO-βδεL9′S), and O (PDB ID: 7QL6) AChRs. PMF profiles of both WT and mutant systems are converging in the last 100 ns of simulation. (b) The initial system setup for the mutated AChRs, βL9′S (left), α₂L9′S (middle), and βδεL9′S (right), embedded in POPC lipid bilayer. The mutated serine residues are shown as scaled van der Waal spherical representation with default atomic colors as implemented in VMD. The rendering and color scheme is as in Fig. 1 b. (c) Time evolution of Cα RMSDs of the C, mutants (mentioned above) and O AChRs for the TMD over equilibrium simulation run.