In the present special issue, we have focused on advances in the methods for use in the molecular dynamics of long time- and the latest development of the chemistry has been re-housed in a new building of academic research for multidisciplinary. We encourage researchers to submit their original articles, in which new, innovative and evaluable works have been performed, Specifically, we are interested in researches that could be proposed in the simulation of bio-chemical systems, such as, DNAs, proteins, protein-protein and protein-ligand complexes, free-energy calculations, quantum chemistry, chemical dynamics, statistical physics, bio-inspired optimization algorithms, etc. The Theoretical and Computational Chemistry group applies theory and computational methods to chemical problems. The activities of the group include: method development; calculation of molecular properties using quantum mechanical methods; application of theory to the interpretation of experimental data; modeling molecular systems; simulation of molecular spectra; calculations of the dynamics and composition of the chemistry.