On the transferability of atomic solvation parameters: Ab initio structural prediction of cyclic heptapeptides in DMSO.

@article{Baysal2000OnTT,
  title={On the transferability of atomic solvation parameters: Ab initio structural prediction of cyclic heptapeptides in DMSO.},
  author={Canan Baysal and Hagai Meirovitch},
  journal={Biopolymers},
  year={2000},
  volume={54 6},
  pages={
          416-28
        }
}
A statistical mechanics methodology for predicting the solution structures and populations of peptides developed recently is based on a novel method for optimizing implicit solvation models, which was applied initially to a cyclic hexapeptide in DMSO (C. Baysal and H. Meirovitch, Journal of American Chemical Society, 1998, vol. 120, pp. 800-812). Thus, the molecule has been described by the simplified energy function E(tot) = E(GRO) + summation operator(k) sigma(k)A(k), where E(GRO) is the… 
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