Increasing the Time Step with Mass Scaling in Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations

Benzer Materyaller

• Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions
  Yazar:: Zhou, Yanzi, ve diğerleri
  Baskı/Yayın Bilgisi: (2016)
• Catalytic Reaction Mechanism of Acetylcholinesterase Determined by Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations
  Yazar:: Zhou, Yanzi, ve diğerleri
  Baskı/Yayın Bilgisi: (2010)
• Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of the Hydrolysis Reaction Catalyzed by Protein Arginine Deiminase 4
  Yazar:: Ke, Zhihong, ve diğerleri
  Baskı/Yayın Bilgisi: (2009)
• Active Site Cysteine Is Protonated in the PAD4 Michaelis Complex: Evidence from Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations
  Yazar:: Ke, Zhihong, ve diğerleri
  Baskı/Yayın Bilgisi: (2009)
• Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab initio QM/MM Molecular Dynamics Study
  Yazar:: Wu, Ruibo, ve diğerleri
  Baskı/Yayın Bilgisi: (2009)