Toxic metal arsenic in the ground water is poisonous and harmful that should be treated to ensure human health and safety. For many years, different technologies have been developed for the treatment of contaminated water and adsorption is an economical method in which a large number of adsorbents are being used including metal oxides. The selection of these metal oxides needs to be done systematically to choose the best metal oxide with good potential for arsenic removal from water. Previous work has been mostly focused on experimental study, which is timeconsuming and expensive. Only a limited number of simulation study has been conducted, which is confined to only several specific adsorbents, such as oxides of iron. There is a need to do research for other metal oxides to evaluate which one is more capable of removing arsenic from water. In this research work, screening of metal oxides was done using Molecular Dynamics and Monte Carlo Simulation. The molecular structures were optimized and sorption calculations were performed at fixed pressure of 100kPa and temperature of 298K to observe the adsorption capability of metal oxides. Al2O3 and SnO2 were found to be good adsorbent for arsenic removal from water with adsorption capacity of 1681.80 g/g and 975.03 g/g respectively. Previously used Al2O3 was used as a benchmark for this research and adsorption capacity results also proved it. It was observed that SnO2 has potential to remove arsenic from water with adsorption capacity 975.03 g/g. The results displayed that SnO2 can be one of the best adsorbents for application of arsenic removal from water. It is concluded that apart from using conventional metal oxides for arsenic removal, other metal oxides should be studied and can also be used as an adsorbent as they can provide great adsorption capacity for arsenic removal from water. © 2023, Association of American Publishers. All rights reserved.