What is molecular bioinformatics?



Research interest

By incorporating informatics and computation, we study molecular basis of epigenetic, protein endogenous chemical modification, and enzymatic reaction.

1. Computational Chemical Biology: study the chemical biology with molecular mechanistic and quantum mechanistic, at the atomic-molecular and electronic level. We focus on physiochemical functions upon chemical modifications in genomics and proteomics, such as protein S-nitrosylation and DNA-thiolation.

2. Enzyme Chemistry and Engineering: study mechanisms for enzymatic reactions, and then design particular substrates for medical applications or artificial enzymes for industrial applications. We develop methods using template of nanozyme and theozyme, and then apply for thioesterase, laccase, lipase, etc.

3. Bioinformatics and Biostatistics: mainly focus on abstracting information from public databases and literatures, which is related to signal translation, metabolism and microbial biosynthesis, in order to understand functional genomics.

4. Algorithm implementation: develop semi-empirical methodology, such as tight-binding density function theory, for the large-scale calculation in biochemistry. Develop new algorithms for large-scale computation.

研究方向:

1.计算化学生物学:利用量子力学和分子力场在全原子和电子结构水平上研究生物和医学中的化学问题。主要针对基因组学和蛋白组学中的生物分子生理性化学修饰导致的结构和功能的变化,如蛋白质的一氧化氮化学、细菌DNA中磷酸根的硫酰化等。

2.酶化学与酶工程:主要对象是自然酶和人工酶的热动力学。通过大规模的计算机模拟,研究纳米酶等人工酶的分子催化机理,进而对生物体中的自然酶进行四维空间和时间上的动态结构变化和酶动力学的分析,设计针对专门底物化学反应的人工酶(工业生物催化剂)或针对特定酶的人工底物(医学测试试剂、拮抗剂和药物设计)。

3.生物信息与生物统计:通过对信号转导、新陈代谢以及微生物生物合成的研究,在基因组水平理解生化反应分子基础。

4.半经验量子计算方法:为生物化学开发大尺度计算的半经验计算方法,如紧束缚密度泛函方法。

 
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