Focused conformational sampling in proteins.

  title={Focused conformational sampling in proteins.},
  author={Marco Bacci and Cassiano Langini and Jiř{\'i} Vymětal and Amedeo Caflisch and Andreas Vitalis},
  journal={The Journal of chemical physics},
  volume={147 19},
A detailed understanding of the conformational dynamics of biological molecules is difficult to obtain by experimental techniques due to resolution limitations in both time and space. Computer simulations avoid these in theory but are often too short to sample rare events reliably. Here we show that the progress index-guided sampling (PIGS) protocol can be used to enhance the sampling of rare events in selected parts of biomolecules without perturbing the remainder of the system. The method is… 
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