Accelerating QM/MM Free Energy Calculations: Representing the Surroundings by an Updated Mean Charge Distribution

Eitemau Tebyg

• Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pK(a), Redox Reactions and Solvation Free Energies
  gan: Kamerlin, Shina C. L., et al.
  Cyhoeddwyd: (2009)
• Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region
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  Cyhoeddwyd: (2016)
• On Possible Pitfalls in ab initio QM/MM Minimization Approaches For Studies of Enzymatic Reactions
  gan: Klähn, Marco, et al.
  Cyhoeddwyd: (2005)
• A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations
  gan: Pan, Xiaoliang, et al.
  Cyhoeddwyd: (2021)
• Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations
  gan: Pan, Xiaoliang, et al.
  Cyhoeddwyd: (2018)