Molecular simulation, as a powerful tool for investigating science of matter at a molecular level, is widely applied in interdisciplinary fields between chemistry, physics, biology, engineering and material science. With explosive growth of computing capability, molecular simulation provides a platform from which scientists and engineers can analyse, describe and model complex molecular systems and fascinating molecular behaviour and reaction from microscopic scale to macroscopic properties. Recent years witnessed a rapid rise of interests in molecular simulations from many Chinese universities, institutes and enterprises, driving scientific innovations and technological advances.