Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: experiment and theory.

@article{Valds2008PotentialenergyAF,
  title={Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: experiment and theory.},
  author={Hayd{\'e}e Vald{\'e}s and Vojtěch Spiwok and Jan Řez{\'a}{\vc} and David Reha and Ali Abo-riziq and Mattanjah S de Vries and Pavel Hobza},
  journal={Chemistry},
  year={2008},
  volume={14 16},
  pages={4886-98}
}
The free-energy surface (FES) of glycyl-phenylalanyl-alanine (GFA) tripeptide was explored by molecular dynamics (MD) simulations in combination with high-level correlated ab initio quantum chemical calculations and metadynamics. Both the MD and metadynamics employed the tight-binding DFT-D method instead of the AMBER force field, which yielded inaccurate… CONTINUE READING