The result shows that MP2, QCISD, B3LYP can gain the gauche and anti conformers of oxalyl iodide, which is in good agreement with configuration of oxalyl halides in experiment.
结果表明,在不同基组水平上,由MP2,QCISD,B3LYP方法均能得到草酰碘分子的交叉式构型和平面反式构型,与实验所得草酰卤化物的构型完全相符。
Peptidyl-prolyl cis/trans isomerization is of considerable biological significance and prolyl residue plays an important role in the final structure of proteins.
25nm,同一性(identity)<30％的2401条肽链中计算提取了全部顺式与反式脯氨酸肽键的位置,数目分别为1221个与26401个,从而建立了一个较大规模的脯氨酸肽键数据集。
Results show that the deodorization temperature and time have little effect on the content of trans-oleic acid in the soybean oil.
结果表明:脱臭温度和脱臭时间对大豆油中反式油酸含量的影响很小;脱臭温度对大豆油中反式亚油酸含量影响显著,脱臭时间对其影响的显著性次之;脱臭温度对每一指定的脱臭时间条件下,大豆油中总反式脂肪酸含量最多约为最少的90~100倍,在250℃以下大豆油中总反式脂肪酸的形成速度缓慢、相对含量低;脱臭时间对每一指定脱臭温度条件下,大豆油中总反式脂肪酸含量最多约为最少的2。