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腺苷三磷酸(ATP)分子是大家熟知的重要生物分子,它在生命有机体代谢中起着重要的作用,是许多生理过程的主要能源。当ATP水解成腺苷二磷酸(ADP)时,自由能大约变化—9千卡/克分子左右。由于这个水解过程放出这样大的自由能是随着ATP的P—O键切断时而产生的,故称此键为“高能”磷酸键。为了阐明它的生物化学机制,早在1960年就有人应用简单的分子轨道方法,如休格尔(HMO)方法对ATP分子进行研究。后来Boya和Lipscomb用推广的休格尔(EHMO)方法对这分子进行了详细的研究。为了得到更好的结果,有些研究者企图通过用全略微分重叠(CNDO)方法对ATP分子进行研究,但因计算比焦磷酸大的
Adenosine triphosphate (ATP) molecule is a well-known and important biomolecules, it plays an important role in the metabolism of living organisms, is the main energy source of many physiological processes. When ATP is hydrolyzed to adenosine diphosphate (ADP), the free energy varies by about -9 kcal / mol. Due to the release of such a large free energy hydrolysis process is with ATP P-O bond generated when cut, so called “high energy” phosphate bond. To elucidate its biochemical mechanism, as early as 1960, a simple molecular orbital method such as the Hugel’s (HMO) method was used to study ATP molecules. Later, Boya and Lipscomb conducted a detailed study of this molecule using the extended Ehomo method. In order to get better results, some researchers attempted to study ATP molecules by the method of Total Differential Overlay (CNDO)