Computational Chemistry Research On Some Biomacromolecules

The researches on Biomacromolecules can deepen our understanding of life science,and also can improve the applications of biomacromolecules. So the researches on the mechanisms of lignin biosynthesis and the mechanisms of self-cleaving reaction of HDV ribozyme are one of the hot directions in biophysical organic chemistry,biochemistry and biomedicine areas.As the limitation of experimental conditions and lack of experimental methods,it is very necessary and important to adopt the quantum theoretical chemistry method.And these works can give some valuable guides on biomass research,and the gene therapies of HDV ribozyme.This dissertation focuses on the BDEs,IPs,Eox of monolignols and the mechanisms of the self-cleaving reaction of HDV ribozyme.The research topics are as follows:Basing on the DFT method and experimental data,via linear fitting we can predict different monolignols' relevant and absolute BDEs,IPs and aqueous Eox.The precision is within 2 kcal/mol.After the research on the aqueous Eox of different monolignols we have found the mechanisms and procedures of lignin biosynthesis.The can give some valuable information and guides on the research of lignin.We made running on combining MD(Molecular Dynamics),Quantum Mechanism on reaction path search,QM/MM,FEP(Free Energy Perturbation), NAC(Near Attack Conformations),pK_a,apparent activation energy etc. conceptions to research the mechanisms of the self-cleaving reaction of HDV ribozyme.Finally,we found the mechanisms which has been disturbing this area for 20 years.Also this work can give useful guides on the therapies of HDV. Also,this hybrid methods are superior to the traditional methods.So we can extend this method to the researches of other biomacromolecules.This will expand the research area of physical organic chemistry.Theoretical quantum chemical study is reliable because of its first principle.Theoretical studies can resolve the problems which are difficult or inaccurate in experiments.The research result of this dissertation provides valuable and fundamental information to the development of biomass cleaning energy and the gene therapies of HDV ribozyme.