Molecular dynamics simulations quantum mechanical charge field

Rode BM, Hofer TS et al (2006) Ab initio quantum mechanical charge field molecular dynamics -a QM/MM MD procedure for accurate simulations of ions and complexes. Theor Chem Acc 115 77... 

Fatmi MQ, Hofer TS et al (2007) Quantum mechanical charge field molecular dynamics simulation of the Ti02+ ion in aqueous solution. J Comput Chem 28 1704... 

Kritayakomupong C, Vchirawongkwin V, Rode BM (2010) An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution. J Comput Chem 31 1785-1792... 

Moin S, Hofer TS (2014) Hydration of pOTphyrin and mg-pOTphyrin ab initio quantum mechanical charge field molecular dynamics simulations. Mol BioSyst 10 117... 

Other flexible molecular models of nitromethane were developed by Politzer et al. [131,132]. In these, parameters for classical force fields that describe intramolecular and intermolecular motion are adjusted at intervals during a condensed phase molecular dynamics simulation until experimental properties are reproduced. In their first study, these authors used quantum-mechanically calculated force constants for an isolated nitromethane molecule for the intramolecular interaction terms. Coulombic interactions were treated using partial charges centered on the nuclei of the atoms, and determined from fitting to the quantum mechanical electrostatic potential surrounding the molecule. After an equilibration trajectory in which the final temperature had been scaled to the desired value (300 K), a cluster of nine molecules was selected for a density function calculation from which... 

In principle, the diffusion steps (a) and (e) could be studied through molecular dynamics simulations as long as rehable forces fields are available to describe the zeolite structure and its interaction with the substrates. Also, if the adsorption takes place without charge transfer between the reagents/products and the zeolite, steps (b) and (d) could also be investigated either by molecular dynamics or Monte Carlo simulations. Step (c) however can only be followed by quantum mechanical techniques because the available force fields cannot yet describe the breaking and formation of chemical bonds. 

Table 3.3 The relative mean residence times, RMRT in %, for second shell water beyond t = 0.5 ps, obtained from (charge field) quantum mechanical/molecular dynamics simulations, with 1.7 ps residence time for bulk water molecules. Values in parenthesis are the second shell MRT in ps fort =2.0ps...

---