Molecular dynamics simulation of Xe-129 adsorbed in the AIPO(4)-11 molecular sieve has been carried out in the constant NVT ensemble at T = 300 K. The host material was modelled as a fully dynamic framework. Single-particle and pair distribution functions of the adsorbed gas in the unidirectional channels of the material with different adsorbate loadings are presented. Self-diffusion coefficients, D-Xe, have been calculated for the dynamics of the adsorbates between the adsorption cells in AIPO(4)-11. The dynamic framework is shown to decrease the effective potential barrier for intercellular jumps. An estimate is given for the jump frequency. The NMR chemical shifts of Xe-129 were evaluated using parametrizations based on first principles calculations of Xe-Xe and Xe-OH2 model systems. No adjustable parameters were used to improve agreement with experimental results. The results of a phenomenological three-site dynamic averaging model proposed earlier by others were reproduced with a good accuracy using chemical shift parameters from gradient corrected density-functional theory. Finally, the approximations inherent to the present computational approach are discussed. (C) 1997 American Institute of Physics.