Modeling and simulation of peptides

Peptide-based novel therapeutics and nanocatalysts have shown tremendous potential over the last few decades. However, peptide-based therapeutics still face multiple challenges concerning their design and potency. Rational design approaches can determine and design effective molecules from the vast chemical space that peptides represent. The application of structure prediction methods and molecular dynamics simulations also allows their validation. Here we consider the methods and case studies for peptide modeling, structure prediction, and simulations.