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. 
International Conference on Molecular Simulation 2016 (ICMS 2016) was the 4th meeting of the series conferences. The 1st ICMS meeting was held in 1994 by Molecular Simulation Society of Japan at Fukui Prefectural University, while the 2nd and 3rd conferences in Tsukuba (2004) and Kobe (2013), respectively. ICMS 2016 was the first held outside Japan, in the beautiful and historic metropolitan city of Shanghai, China. It was organised by Shanghai Jiao Tong University and held in Xuhui campus and Crowne Plaza between 23 and 26 October 23 2016. The conference gained supports from the Chinese Chemical Society, Chinese Pharmaceutical Association, Chinese Materials Research Society and China Petrochemical Corporation.
Due to rapid increasing interest in molecular simulation, ICMS 2016 has attracted 516 academic and industrial participants from 21 countries. It is worth note that more than 250 researchers and experts from Chinese universities, institutes and industries, which presents a panoramic view of recent advances achieved by Chinese researchers in this quickly developing area. In order to reflect the profound progress made in molecular simulation, the conference has six themes: industrial applications, soft matter, solid systems, biochemical and pharmaceutical simulations, nanotechnology and theory/methodology development. ICMS 2106 consisted of 12 plenary lectures, 13 themed presentations, 171 oral presentations and a poster session. Best poster prizes were awarded to 20 young scientists in recognition of novel and excellent simulation studies. During ICMS 2016, the standing committee had been established to promote academic exchange and broaden the influence of the conference worldwide. The next conference of ICMS 2019 will be hosted by Korea Institute of Science and Technology in Pusan, Korea.
We are very grateful to Prof. Nick Quirke and the editors of Molecular Simulation for their generous supporting the publication of this special issue of the journal dedicated to International Conference on Molecular Simulation 2016, as they had done for 2013 conference. This special issue is the collection of contributions from ICMS 2016 participants, which are accepted and published with strict review, and editing criteria that are consistent with high academic quality of this journal.
School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai, China
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