Forcefield_NCAA: Ab Initio Charge Parameters to Aid in the Discovery and Design of Therapeutic Proteins and Peptides with Unnatural Amino Acids and Their Application to Complement Inhibitors of the Compstatin Family

@inproceedings{Khoury2014Forcefield_NCAAAI,
  title={Forcefield_NCAA: Ab Initio Charge
Parameters to Aid in the Discovery and Design of Therapeutic Proteins
and Peptides with Unnatural Amino Acids and Their Application to Complement
Inhibitors of the Compstatin Family},
  author={George A. Khoury and James Smadbeck and Phanourios Tamamis and Andrew C. Vandris and Chris A. Kieslich and Christodoulos A. Floudas},
  booktitle={ACS synthetic biology},
  year={2014}
}
We describe the development and testing of ab initio derived, AMBER ff03 compatible charge parameters for a large library of 147 noncanonical amino acids including β- and N-methylated amino acids for use in applications such as protein structure prediction and de novo protein design. The charge parameter derivation was performed using the RESP fitting approach. Studies were performed assessing the suitability of the derived charge parameters in discriminating the activity/inactivity between 63… CONTINUE READING

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