Expanding molecular modeling and design tools to non‐natural sidechains

  title={Expanding molecular modeling and design tools to non‐natural sidechains},
  author={David Gfeller and Olivier Michielin and Vincent Zoete},
  journal={Journal of Computational Chemistry},
Protein–protein interactions encode the wiring diagram of cellular signaling pathways and their deregulations underlie a variety of diseases, such as cancer. Inhibiting protein–protein interactions with peptide derivatives is a promising way to develop new biological and therapeutic tools. Here, we develop a general framework to computationally handle hundreds of non‐natural amino acid sidechains and predict the effect of inserting them into peptides or proteins. We first generate all… 

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