【摘要】 蛋白质由一条或者多条多肽链构成,多肽链的稳定构象与其构象势能有关,因此,多肽链的构象势能的计算是研究蛋白质结构中较为常用的手段。对多肽链的运动特点进行分析的基础上建立了多肽链考虑侧链的机构学模型,利用该模型可非常方便地求解分子体系的原子坐标。结合分子力场的计算方法给出了基于机构学模型的多肽链构象势能计算方法,并应用于计算甘氨酸二肽的构象势能。结果显示出该方法在计算不同构象下的构象势能的正确性和合理性。更多还原

【Abstract】 Proteins are made up of one or more polypeptide chains and the stable conformation of a polypeptide chain relates to its conformation potential; therefor,the calculation of conformation potential is a common method to study the structure of protein. Here,the motion characteristics of polypeptide chain was analyzed and a robotic mechanism model was established for polypeptide chain with the side chain. With this model the atom coordinates of a molecular system can be very conveniently obtained. A calculation method for the polypeptide chain conformation potential based on the model was given combined with the molecular force field and was applied to calculate the glycylglycine conformation potential. The result showed the correctness and rationality of the presented method in calculating the conformation potential under different conformation.更多还原