Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics

Lignende værker

• Artificial reaction coordinate “tunneling” in free energy calculations: the catalytic reaction of RNase H
  af: Rosta, Edina, et al.
  Udgivet: (2009)
• Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies
  af: Sodt, Alexander J., et al.
  Udgivet: (2014)
• An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
  af: Pickard, Frank C., et al.
  Udgivet: (2016)
• Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations
  af: König, Gerhard, et al.
  Udgivet: (2014)
• Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Method
  af: König, Gerhard, et al.
  Udgivet: (2015)