Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies

Lignende værker

• 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)
• An Estimation of Hybrid Quantum Mechanical Molecular Mechanical (QM/MM) Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches
  af: Huang, Jing, et al.
  Udgivet: (2017)
• Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations
  af: Pan, Xiaoliang, et al.
  Udgivet: (2018)
• An Investigation of the Catalytic Mechanism of S-adenosylmethionine Synthetase by QM/MM Calculations(†)
  af: Markham, George D., et al.
  Udgivet: (2009)
• Predicting hydration free energies with a hybrid QM/MM approach: An evaluation of implicit and explicit solvation models in SAMPL4
  af: König, Gerhard, et al.
  Udgivet: (2014)