【摘要】 采用AM1方法计算了在水合质子的参与下，丙烯酸与DNA鸟嘌呤碱基发生烷化加成的可能的反应过程，从得到的能量关联图可以看出，除了其中的一个分子内质子迁移过程外，其余的每一反应过程体系的能量均是降低的,计算得到的各关键步骤的反应活化能均不大，反应易于进行,根据计算的自由能可以看出，整个反应能够自发进行，说明丙烯酸可经过2次烷化加成反应与DNA碱基发生交联作用.更多还原

【Abstract】 A series of proposed basic reactions of acrolein with DNA Guanine with the participation of acid have beencomputed. The results show that the energy of the reaction system drops in all reactions except one reaction of proton rearhagement within the molecule. The computed achve energies of key reactions are mild, so these reactions take place easily.The total reachon can take Plaal sPOntaneously according to the computed △G. It indicates that acrolein can cross-link withDNA through two times alkylating additive reaction with DNA base.更多还原