Amino Acid Complex Molecular Modeling And Mass Spectrometry

As the fundamental ingredients of the proteins, amino acid is one of the chemiscal substances in prebiotic systems. The analysis of the supramolecular systems's structure by hydrogen bond involving amino acid, peptides, organic mini-molecular or big biologic molecular is playing important roles in the aspect of development and application of the new biomaterial and improvement of life science. Howerer, Molecular Modeling-" Running molecular modeling program"have been becoming powerful tools in the development of molecular designed. And it can be used to representing the reactive mechamism and indicating structure and function of the molecular. The main work is as follows:1. Summarizing the aggreggation and interactions in supramolecule involving amino acids. The hydrogen bonds in these systems were systematically classified. The principle of Mass Spectrometry and Molecular Modeling in structure study was introduced.2. Synthesis of the complexes of L-arginine-camphoric acid and L-lysine-camphoric acid and L-glutamic acid-isonicotinamide have been done. Mass spectrum analyses of the three complexes were carried out. The possible intermolecular interaction modes were also studied using molecular modeling approach.3. Studies on cleavage mechanism of DNA by designed nonpeptide ser/histamine amides were carried out by means of molecular dynamic simulation and quantum chemistry methods.4. Molecular Modeling studies were performed on peptide segments of the Titin protein and their corresponding phosphoralated segments. The possible effection of phosphoralation was investigated.