The heat-transfer enhancement of nanofluids has made them attractive and the subject of many theoretical and experimental researches over the last decade. Of the theoretical approaches employed to investigate nanofluid properties, molecular dynamics (MD) simulation is a popular computational technique that is widely used to simulate and investigate thermophysical properties of nanofluids. In this paper, we review and discuss the MD studies conducted on the thermophysical properties of nanofluids, considering the thermal conductivity and shear viscosity as two important factors for the industrial application of nanofluids. In this study, after introducing different MD methods to calculate those parameters, we classify and review various influential effects including the volume fraction of nanoparticles, nanofluid temperature, Brownian motion of the nanoparticles, as well as the nanoparticle shape and size in terms of the thermal conductivity and viscosity of nanofluids. Viscosity has been studied to a lesser extent than the thermal conductivity of nanofluids. In our review, we note the similarities and differences between previous MD reports on nanofluids, and we highlight gaps and potential ideas that may be of interest for future studies. (C) 2017 Elsevier Ltd. All rights reserved.