## All-Atom Simulations Reveal How Single-Point Mutations Promote Serpin Misfolding.

- Fang Wang, Simone Orioli, +5 authors Patrick L Wintrode
- Biophysical journal
- 2018

@article{Orioli2017SelfconsistentCO, title={Self-consistent calculation of protein folding pathways.}, author={Simone Orioli and Silvio a Beccara and Pietro Faccioli}, journal={The Journal of chemical physics}, year={2017}, volume={147 6}, pages={ 064108 } }

- Published 2017 in The Journal of chemical physics
DOI:10.1063/1.4997197

We introduce an iterative algorithm to efficiently simulate protein folding and other conformational transitions, using state-of-the-art all-atom force fields. Starting from the Langevin equation, we obtain a self-consistent stochastic equation of motion, which directly yields the reaction pathways. From the solution of this set of equations we derive a… CONTINUE READING

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