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Theorectical Study on ACS of Crystalline Histidines and Mechanism of Peptide Bond Formation

Author: HuangXiangCheng
Tutor: WanJian
School: Central China Normal University
Course: Physical and chemical
Keywords: Histidine Chemical shift ONIOM Peptidyl transferase Reaction Mechanism
CLC: O641.1
Type: Master's thesis
Year: 2007
Downloads: 55
Quote: 0
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Abstract


This paper uses modern quantum chemical methods the histidine 15 N chemical shift tensor system , also studied peptidyl transferase enzyme-catalyzed peptide bond formation mechanism . Text consists of four chapters : (1 ) Introduction ( 2 ) the theoretical basis and the calculation method ( 3) histidine 15 N chemical shifts of quantum chemical study (4) peptidyl transferase catalytic peptide bond theoretical study of the formation mechanism . The first chapter in the theoretical calculation of the chemical shift tensor peptidyl transferase catalyzed peptide bond formation mechanism are reviewed , while the legislature title thinking . Molecular mechanics , quantum chemistry , a combination of quantum chemical theoretical methods foundation of this series , the second chapter in the brief . Use Chapter the single molecular models and supramolecular model two different crystal histidine 15 < / sup> N chemical shift tensor series of quantum chemical calculations , the results show that the molecular interaction between 15 N of the chemical shift greater impact, the traditional single molecular model can not effectively take into account the interaction between molecules , and causing the calculation 15 N the chemical shift values ??and experimental deviation ; would consider the calculation of intermolecular interactions the supramolecular model as well as the combination of quantum chemical methods applied to the chemical shift calculated 15 N chemical shifts with experimental values better . Use of density functional theory , and QM / MM methods studied in different chemical model peptidyl transferase enzyme-catalyzed peptide bond to form a possible mechanism of the reaction course : self - catalytic mechanism of substrate in the fourth chapter . The results show that : the substrate of the peptide bond formation process itself play a catalytic role in the peptidyl transferase conformational adjustment of the substrate so that the substrate is conducive to the formation of a peptide bond in the orientation and space distance .

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Structural Chemistry > Chemical bond theory
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