分子模擬涵蓋了與分子模型和模擬相關或重要的研究的所有方面。分子模擬匯集了生物學、生物化學、化學、工程學、材料科學、醫學和物理學等領域有關模擬方法應用的最重要的論文，并對模擬方法的發展做出了最初的貢獻。其目的是提供一個論壇，使應用領域、方法、學科以及學術和工業研究人員能夠相互交流，并鼓勵新的發展。分子模擬是所有使用或開發基于統計力學/量子力學的模擬方法的研究人員都感興趣的問題。這包括分子動力學(MD, AIMD)，蒙特卡羅，從頭算方法相關的模擬，多尺度和粗粒化方法。

Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation.Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics.The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.