Separated topologies—A method for relative binding free energy calculations using orientational restraints

Lignende værker

• Calculating the sensitivity and robustness of binding free energy calculations to force field parameters
  af: Rocklin, Gabriel J., et al.
  Udgivet: (2013)
• On the use of orientational restraints and symmetry corrections in alchemical free energy calculations
  af: Mobley, David L., et al.
  Udgivet: (2006)
• Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects
  af: Rocklin, Gabriel J., et al.
  Udgivet: (2013)
• Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site
  af: Boyce, Sarah E., et al.
  Udgivet: (2009)
• On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations
  af: Menzer, William M., et al.
  Udgivet: (2019)