Enhanced Ligand Sampling for Relative Protein–Ligand Binding Free Energy Calculations

@inproceedings{Kaus2015EnhancedLS,
  title={Enhanced Ligand Sampling for Relative Protein–Ligand
Binding Free Energy Calculations},
  author={Joseph W. Kaus and James Andrew McCammon},
  booktitle={The journal of physical chemistry. B},
  year={2015}
}
Free energy calculations are used to study how strongly potential drug molecules interact with their target receptors. The accuracy of these calculations depends on the accuracy of the molecular dynamics (MD) force field as well as proper sampling of the major conformations of each molecule. However, proper sampling of ligand conformations can be difficult… CONTINUE READING