Multiscale simulations of protein landscapes: using coarse-grained models as reference potentials to full explicit models.

@article{Messer2010MultiscaleSO,
  title={Multiscale simulations of protein landscapes: using coarse-grained models as reference potentials to full explicit models.},
  author={Benjamin M. Messer and Maite Mascort Roca and Zhen Tao Chu and Spyridon Vicatos and Alexandra Vardi Kilshtain and Arieh Warshel},
  journal={Proteins},
  year={2010},
  volume={78 5},
  pages={
          1212-27
        }
}
Evaluating the free-energy landscape of proteins and the corresponding functional aspects presents a major challenge for computer simulation approaches. This challenge is due to the complexity of the landscape and the enormous computer time needed for converging simulations. The use of simplified coarse-grained (CG) folding models offers an effective way of sampling the landscape but such a treatment, however, may not give the correct description of the effect of the actual protein residues. A… CONTINUE READING
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