Hybrid QM/MM studies of serine protease catalysis and inhibition

被引:0
|
作者
Hillier, IH [1 ]
Burton, NA [1 ]
Tai, ZB [1 ]
Gleeson, MP [1 ]
MacKenzie, G [1 ]
Sheppard, D [1 ]
机构
[1] Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
28-COMP
引用
收藏
页码:U387 / U387
页数:1
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