Molecular modeling of peptides.

  title={Molecular modeling of peptides.},
  author={Krzysztof Kuczera},
  journal={Methods in molecular biology},
This article presents a review of the field of molecular modeling of peptides. The main focus is on atomistic modeling with molecular mechanics potentials. The description of peptide conformations and solvation through potentials is discussed. Several important computer simulation methods are briefly introduced, including molecular dynamics, accelerated sampling approaches such as replica-exchange and metadynamics, free energy simulations and kinetic network models like Milestoning. Examples of… CONTINUE READING