Uncovering the folding mechanism of pertactin: A comparative study of isolated and vectorial folding
In this study, we used molecular dynamics simulations and enhanced sampling methods to investigate the stability and folding of the passenger domain of pertactin, an autotransporter from Bordetella pertussis. Specifically, we employed steered molecular dynamics to simulate the unfolding of the entire passenger domain as well as self-learning adaptive umbrella sampling to compare the energetics of folding rungs of the β-helix independently ("isolated folding") versus folding rungs on top of a previously folded rung ("vectorial folding"). Our results showed that vectorial folding is highly favorable as compared to isolated ...
Source: Biophysical Journal - March 24, 2023 Category: Physics Authors: Yui Tik Pang Anthony J Hazel James C Gumbart Source Type: research
Uncovering the folding mechanism of pertactin: A comparative study of isolated and vectorial folding
In this study, we used molecular dynamics simulations and enhanced sampling methods to investigate the stability and folding of the passenger domain of pertactin, an autotransporter from Bordetella pertussis. Specifically, we employed steered molecular dynamics to simulate the unfolding of the entire passenger domain as well as self-learning adaptive umbrella sampling to compare the energetics of folding rungs of the β-helix independently ("isolated folding") versus folding rungs on top of a previously folded rung ("vectorial folding"). Our results showed that vectorial folding is highly favorable as compared to isolated ...
Source: Biophysical Journal - March 24, 2023 Category: Physics Authors: Yui Tik Pang Anthony J Hazel James C Gumbart Source Type: research
