• Chemistry, Medicine, Computer Science
  • Published in
    Journal of Computational…
    2004
  • DOI:10.1002/jcc.20026

Efficient approximate all-atom solvent accessible surface area method parameterized for folded and denatured protein conformations

@article{Guvench2004EfficientAA,
  title={Efficient approximate all-atom solvent accessible surface area method parameterized for folded and denatured protein conformations},
  author={Olgun Guvench and Charles L. Brooks},
  journal={Journal of computational chemistry},
  year={2004},
  volume={25 8},
  pages={
          1005-14
        }
}
Continuing advances in computer hardware and software are permitting atomic-resolution molecular simulations for longer time scales and on larger systems. Despite these advances, routinely performing atomistic simulations with explicit water for even small proteins, which reach the folding time of such proteins, remains intractable for the foreseeable future. An implicit approximation of the solvent environment using a solvent accessible surface area (SASA) term in a molecular mechanics… CONTINUE READING