Solvent effects and hydration of a tripeptide in sodium halide aqueous solutions: an in silico study.

@article{Fedorov2007SolventEA,
  title={Solvent effects and hydration of a tripeptide in sodium halide aqueous solutions: an in silico study.},
  author={Maxim V. Fedorov and Jonathan M Goodman and Stephan Schumm},
  journal={Physical chemistry chemical physics : PCCP},
  year={2007},
  volume={9 40},
  pages={5423-35}
}
In this work we are trying to gain insight into the mechanisms of ion-protein interactions in aqueous media at the molecular scale through fully atomistic molecular dynamics simulations. We present a systematic molecular simulation study of interactions of sodium and halide ions with a trialanine peptide in aqueous sodium halide solutions with different salts concentrations (0.20, 0.50, 1.0 and 2.0 M). Each simulation covers more than fifty nanoseconds to ensure the convergence of the results… CONTINUE READING