Molecular dynamics simulation interaction potentials

The first molecular dynamics simulations of a lipid bilayer which used an explicit representation of all the molecules was performed by van der Ploeg and Berendsen in 1982 [van dei Ploeg and Berendsen 1982]. Their simulation contained 32 decanoate molecules arranged in two layers of sixteen molecules each. Periodic boundary conditions were employed and a xmited atom force potential was used to model the interactions. The head groups were restrained using a harmonic potential of the form ... 

Interatomic potentials. All molecular dynamics simulations and some MC simulations depend on the form of the interaction between pairs of particles (atoms... 

Raimondi, M., Famulari, A., Gianinetti, E., Sironi, M., Specchio, R. and Vandoni. I. (1998) New ab initio VB interaction potential for molecular dynamics simulation of liquid water, Adv. Quantum Chem., 32, 263-284. 

When the MM subsystem is being optimized, or a molecular dynamics simulation is being carried out on the MM subsystem, the QM/MM electrostatic interactions are approximated with fixed point charges on the QM atoms which are fitted to reproduce the electrostatic potential (ESP) of the QM subsystem [37],... 

The most valuable of all the models of water, by far, is the computer simulated liquid with well defined water-water interaction. To date, molecular dynamics simulations for two pair potentials 3>, and Monte Carlo simulations for three pair potentials 7i>72>, have been published. The details of the methods of simulation can be found in the literature, to which the reader is referred. 

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