Enhancing Paradynamics for QM/MM Sampling of Enzymatic Reactions

Lignende værker

• On Possible Pitfalls in ab initio QM/MM Minimization Approaches For Studies of Enzymatic Reactions
  af: Klähn, Marco, et al.
  Udgivet: (2005)
• ParaDynamics: An Effective and Reliable Model for Ab Initio QM/MM Free Energy Calculations and Related Tasks
  af: Plotnikov, Nikolay, et al.
  Udgivet: (2011)
• Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region
  af: Jindal, Garima, et al.
  Udgivet: (2016)
• Advances in QM/MM Simulations for Organic and Enzymatic Reactions
  af: Acevedo, Orlando, et al.
  Udgivet: (2010)
• 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
  af: Kamerlin, Shina C. L., et al.
  Udgivet: (2009)