Reduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic Axis

Lignende værker

• Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations
  af: Jiang, Wei, et al.
  Udgivet: (2010)
• Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) Simulations
  af: Meng, Yilin, et al.
  Udgivet: (2011)
• Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics (FEP/REMD)
  af: Jiang, Wei, et al.
  Udgivet: (2009)
• Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange
  af: Khavrutskii, Ilja V., et al.
  Udgivet: (2010)
• Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange
  af: Khavrutskii, Ilja V., et al.
  Udgivet: (2011)