Andrianov A M, Sokolov Iu A
Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus, ul. Akademika Kuprevicha 5/2, Minsk, 220141 Belarus.
Biofizika. 2003 Jul-Aug;48(4):628-34.
The geometry of five preferred structures of the immunodominant epitope of the HIV(Thailand) protein gp120, derived earlier from the NMR spectroscopy data, was refined using the quantum chemical methods. As a result, (i) the energy characteristics of the initial structures were improved significantly, (ii) their relative locations on the scale of formation heats were determined, and (iii) the energy barriers dividing the conformers under study were computed. On this basis, only two out of five starting structures were proposed as biologically relevant conformations for the virus immunogenic crown. The results obtained are discussed in connection with the literature data on the structure of the HIV-1 principal neutralizing determinant.
先前从核磁共振光谱数据得出的HIV（泰国）蛋白gp120免疫显性表位的五个优选结构的几何形状，使用量子化学方法进行了优化。结果如下：（i）初始结构的能量特征得到显著改善；（ii）确定了它们在生成热尺度上的相对位置；（iii）计算了分隔所研究构象体的能垒。在此基础上，五个起始结构中只有两个被提议作为病毒免疫原性冠的生物学相关构象。结合关于HIV-1主要中和决定簇结构的文献数据对所得结果进行了讨论。
