Molecular Dynamics Simulation determining best protomer state. (A) Backbone RMSD of the best protomer for the WT compared to five of the other best. (B) Backbone RMSD of substrate analog inhibitor for the best protomer for the WT compared to five of the other best. (TIF 830 kb
Two rounds of 50Â ns molecular dynamics simulation for SH13-LSTa, SH13-LSTc, TW17-LSTa, TW17-LSTc. A...
Designing highly selective inhibitors of fatty acid binding proteins 4 and 5 (FABP4 and FABP5) is of...
2D interaction representation of the Hit compound and 4AG8. Detailed molecular interactions of the H...
(B) Cartoons of the GAx4 mutant at 2.9, 2.4, 40 and 100 ns of simulation showing displacement of the...
List of the protomers tested (i.e. those with complete 40 ns simulations) showing the averaged RMSD....
RMSD of the inhibitor residues for the WT, W67F, L105W and the double mutant. (TIF 2432 kb
Molecular Dynamics Analyses of D43A mutant. (A) Comparison of the backbone RMSD of the WT and the D4...
Squared cross correlation function of W67 against all other residues (wt trajectory). (TIF 1550 kb
Squared cross correlation function of D65 against all other residues (WT trajectory), showing main p...
(A1-A3) Ca vectors of the first essential normal mode from PCA analysis for the GAx4, WT and W67F-L1...
Resume of the SDP identification by crossing SDPfox and Mistic analysis. (XLS 21 kb
Analyses of the changes in contacts for each individual GxA mutant, as compared to the WT. (A) The s...
Analyses of the changes in contacts for each individual GxA mutant compared to either WT or W67F-L10...
Table resuming TCS and SNAP analyses. Each of the removed sequences was tested by TCS. Consensus sco...
Abstract Background Eqolisins are rare acid proteases found in archaea, bacteria and fungi. Certain ...
Two rounds of 50Â ns molecular dynamics simulation for SH13-LSTa, SH13-LSTc, TW17-LSTa, TW17-LSTc. A...
Designing highly selective inhibitors of fatty acid binding proteins 4 and 5 (FABP4 and FABP5) is of...
2D interaction representation of the Hit compound and 4AG8. Detailed molecular interactions of the H...
(B) Cartoons of the GAx4 mutant at 2.9, 2.4, 40 and 100 ns of simulation showing displacement of the...
List of the protomers tested (i.e. those with complete 40 ns simulations) showing the averaged RMSD....
RMSD of the inhibitor residues for the WT, W67F, L105W and the double mutant. (TIF 2432 kb
Molecular Dynamics Analyses of D43A mutant. (A) Comparison of the backbone RMSD of the WT and the D4...
Squared cross correlation function of W67 against all other residues (wt trajectory). (TIF 1550 kb
Squared cross correlation function of D65 against all other residues (WT trajectory), showing main p...
(A1-A3) Ca vectors of the first essential normal mode from PCA analysis for the GAx4, WT and W67F-L1...
Resume of the SDP identification by crossing SDPfox and Mistic analysis. (XLS 21 kb
Analyses of the changes in contacts for each individual GxA mutant, as compared to the WT. (A) The s...
Analyses of the changes in contacts for each individual GxA mutant compared to either WT or W67F-L10...
Table resuming TCS and SNAP analyses. Each of the removed sequences was tested by TCS. Consensus sco...
Abstract Background Eqolisins are rare acid proteases found in archaea, bacteria and fungi. Certain ...
Two rounds of 50Â ns molecular dynamics simulation for SH13-LSTa, SH13-LSTc, TW17-LSTa, TW17-LSTc. A...
Designing highly selective inhibitors of fatty acid binding proteins 4 and 5 (FABP4 and FABP5) is of...
2D interaction representation of the Hit compound and 4AG8. Detailed molecular interactions of the H...