QM/MM Applications

• QM region 35 atoms (DFT BLYP)
  • include residues with possible proton donor/acceptor roles
  • GAMESS-UK, MNDO, TURBOMOLE

• MM region (4,180 atoms + 2 link)
  • CHARMM force-field, implemented in CHARMM, DL_POLY

Triosephosphate isomerase (TIM)

• Central reaction in glycolysis, catalytic interconversion ofDHAP to GAP

• Demonstration case within QUASI (Partners UZH, and BASF)

Number of CPUs

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