Computational Approaches in Peptide and Protein Design: An Overview

Gregory V. Nikiforovich, Garland R. Marshall

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Scopus citations
Original languageEnglish
Title of host publicationPeptide and Protein Design for Biopharmaceutical Applications
PublisherJohn Wiley and Sons
Pages5-48
Number of pages44
ISBN (Print)9780470319611
DOIs
StatePublished - Sep 21 2009

Keywords

  • 3D arrangement of functional groups of ligand and '3D pharmacophore'
  • CXCR4 G-protein-coupled receptor (GPCR) and cyclopentapeptide inhibitors
  • Cambridge Structural Database (CSD), Protein Data Bank (PDB) and Swiss-Prot/TrEMBL
  • Critical assessment of structure predictions (CASP)
  • Energy estimations based on GROMOS or OPLS-AA force fields
  • GROMOS and OPLS-AA maps
  • Modern peptide and protein drug design problems - structure-based and target-based design
  • Peptide and protein design computational approaches
  • QM/MM and polarizable force fields in peptide and protein design
  • Routine MM force fields - AMBER, OPLS, ECEPP

Cite this

Nikiforovich, G. V., & Marshall, G. R. (2009). Computational Approaches in Peptide and Protein Design: An Overview. In Peptide and Protein Design for Biopharmaceutical Applications (pp. 5-48). John Wiley and Sons. https://doi.org/10.1002/9780470749708.ch2