[The BIG Data Center's database resources].

Omics data in life and health sciences are of fundamental significance for scientific research and biomedical technology development. However, there is yet to be a platform for biological data management and sharing in China, making it difficult to meet the development needs of biomedical and related fields and consequently leading to severe issues in big data management, sharing and translation. To address these issues, Beijing Institute of Genomics (BIG) of Chinese Academy of Sciences founded the BIG Data Center (BIGD) in 2016, which is dedicated to establish a biological big data management platform and multi-omics databases, with a particular focus on national population healthcare and important strategic biological resources. In this paper, we describe core database resources in BIGD, including GSA (Genome Sequence Archive), GWH (Genome Warehouse), GVM (Genome Variation Map), GEN (Gene Expression Nebulas), MethBank (Methylation Bank), BioCode and Science Wikis. Taken together, all these resources provide a series of services for data deposition, integration and sharing, laying solid foundations for enhancing national biological science data management and further promoting the construction of national bioinformatics center.

A B3LYP and MP2(full) theoretical investigation into the cooperativity effect between dihydrogen-bonding and H-M∙∙∙π (M = Li, Na, K) interactions among HF, MH with the π-electron donor C2H2, C2H4 or C6H6.

The DFT-B3LYP/6-311++G(3df,2p) and MP2(full)/6-311++G(3df,2p) calculations were carried out on the binary complex formed by HM (M = Li, Na, K) and HF or the π-electron donor (C2H2, C2H4, C6H6), as well as the ternary system FH∙∙∙HM∙∙∙C2H2/C2H4/C6H6. The cooperativity effect between the dihydrogen-bonding and H-M∙∙∙π interactions was investigated. The result shows that the equilibrium distances R(H∙∙∙H) and R(M∙∙∙π) in the ternary complex decrease and both the H∙∙∙H and H-M∙∙∙π interactions are strengthened when compared to the corresponding binary complex. The cooperativity effect of the dihydrogen bond on the H-M∙∙∙π interaction is more pronounced than that of the M∙∙∙π bond on the H∙∙∙H interaction. Furthermore, the values of cooperativity effect follow the order of FH∙∙∙HNa∙∙∙π > FH∙∙∙HLi∙∙∙π > FH∙∙∙HK∙∙∙π and FH∙∙∙HM∙∙∙C6H6 > FH∙∙∙HM∙∙∙C2H4 > FH∙∙∙HM∙∙∙C2H2. The nature of the cooperativity effect was revealed by the analyses of the charge of the hydrogen atoms in H∙∙∙H moiety, atom in molecule (AIM) and electron density shifts methods.