期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 113, 期 15, 页码 4991-4994出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp810997c
关键词
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资金
- CREST project of Japan Science and Technology Agency (JST)
- Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT)
We have performed a quantum-chemical MP2/6-31G* calculation for the hemagglutinin (HA) antigen-antibody system of the H3N2 influenza virus with the fragment molecular orbital method, which provides one of the world's largest ab initio electron-correlated calculations for biomolecular systems. On the basis of the calculated interfragment interaction energies (IFIEs) representing the molecular interactions between the amino acid residues in the antigen-antibody complex, we have identified those residues in the antigenic region E of HA protein that are significantly recognized by the Fab fragment of antibody with strongly attractive interactions. Combining these IFIE results with those of hemadsorption experiments by which the mutation-prohibited sites are specified has enabled us to explain most of the historical mutation data (five of six residues), which would thus provide a promising method for predicting the HA residues that have a high probability of forthcoming mutation.
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