Computational Studies On Conformations And Properties Of Dipeptide And Amino Acid

As we all known,the protein is the most important component of the human body,and amino acids and peptides are the basic component units of the protein and biological molecules.Thus it is of great importance for us to research the stable structures of amino acids and peptides and the theoretical arithmetic of the properties.In this essay,we have focused on the constitution and the properties of GlyArg,IleGly and the combination of His and the metallic ion.The first chapter mainly introduces the basic principle which is relevant to the computational methods of quantum chemistry and several methods used in the later chapters.Several methods include the Hartree-Fock theory, PM3, DFT and so on.In the second chapter,we described the method and progress used to search for the most stable constitution of the GlyArg systematically, and calculated each property of the constitution.We also listed the spe,zpve,dipole,rotational constants,vie and the distribution of the configuration at different temperatures. In the end,we analyzed the hydrogen bond and the vibration spectrum,and we presented our own analysis based on the difference between GlyArg and ArgGly.The third chapter begins with the method and the progress which were used to find the stable constitution of IleGly. Furthermore,we calculated each property of the constitution,such as spe,zpve,vie and the distribution of the configuration at different temperaturesIn the chapter Ⅳ,we first introduced the basic knowledge of amino acids,and then analysed the constitution and the property of the combination of His and the metallic ion.In the chapter Ⅴ, we summarize the results of the work done in this thesis.