Sensing Ability of Hybrid Cyclic Nanopeptides Based on Thiourea Cryptands for Different Ions, A Joint DFT-D3/MD Study.

@article{Izadyar2017SensingAO,
  title={Sensing Ability of Hybrid Cyclic Nanopeptides Based on Thiourea Cryptands for Different Ions, A Joint DFT-D3/MD Study.},
  author={Mohammad Izadyar and Mohammad Khavani and Mohammad Reza Housaindokht},
  journal={The journal of physical chemistry. A},
  year={2017},
  volume={121 1},
  pages={244-255}
}
Theoretical studies, including quantum chemistry (QM) calculations and 25 ns molecular dynamic (MD) simulations, were performed on two types of hybrid cyclic nanopeptides (HCNPs) that are constructed of tren-capped cryptand (HCNP1) and 1,3,5-triethylbenzene-capped cryptand (HCNP2) for selective complex formation with OAC-, NO3-, HSO4-, F-, Br-, and Cl- ions… CONTINUE READING