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

Lignende værker

• ParaDynamics: An Effective and Reliable Model for Ab Initio QM/MM Free Energy Calculations and Related Tasks
  af: Plotnikov, Nikolay, et al.
  Udgivet: (2011)
• Accelerating QM/MM Free Energy Calculations: Representing the Surroundings by an Updated Mean Charge Distribution
  af: Rosta, Edina, et al.
  Udgivet: (2008)
• Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant ab initio QM/MM Free Energy Surfaces
  af: Plotnikov, Nikolay V., et al.
  Udgivet: (2013)
• Solvation free energies of molecules. The most stable anionic tautomers of uracil
  af: Haranczyk, Maciej, et al.
  Udgivet: (2008)
• On Possible Pitfalls in ab initio QM/MM Minimization Approaches For Studies of Enzymatic Reactions
  af: Klähn, Marco, et al.
  Udgivet: (2005)