A pseudobond parametrization for improved electrostatics in quantum mechanical∕molecular mechanical simulations of enzymes

Lignende værker

• Calculating solution redox free energies with ab initio quantum mechanical∕molecular mechanical minimum free energy path method
  af: Zeng, Xiancheng, et al.
  Udgivet: (2009)
• Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics∕molecular mechanics method
  af: Cui, Ganglong, et al.
  Udgivet: (2011)
• Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs
  af: Chaudret, Robin, et al.
  Udgivet: (2013)
• Density-fragment interaction approach for quantum-mechanical∕molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye
  af: Fujimoto, Kazuhiro, et al.
  Udgivet: (2008)
• Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations
  af: Ojeda-May, Pedro, et al.
  Udgivet: (2015)