A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions

Antzeko izenburuak

• DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB)
  nork: Gaus, Michael, et al.
  Argitaratua: (2012)
• Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization
  nork: Yang, Yang, et al.
  Argitaratua: (2008)
• Density Functional Tight Binding: values of semi-empirical methods in an ab initio era
  nork: Cui, Qiang, et al.
  Argitaratua: (2014)
• Stabilization of Different Types of Transition States in a Single Enzyme Active Site: QM/MM Analysis of Enzymes in the Alkaline Phosphatase Superfamily
  nork: Hou, Guanhua, et al.
  Argitaratua: (2013)
• QM/MM analysis suggests that Alkaline Phosphatase (AP) and Nucleotide pyrophosphatase/phosphodiesterase slightly tighten the transition state for phosphate diester hydrolysis relative to solution: implication for catalytic promiscuity in the AP superfamily
  nork: Hou, Guanhua, et al.
  Argitaratua: (2011)