Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations

详细信息    查看全文

• 作者：Tatiana Vasilevskaya^a ; Maria G. Khrenova^b ; ^{wasabiko13@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Alexander V. Nemukhin^b ; ^c ; Walter Thiel^a
• 刊名：Mendeleev Communications
• 出版年：2016
• 出版时间：May-June 2016
• 年：2016
• 卷：26
• 期：3
• 页码：209-211
• 全文大小：165 K

文摘

The simulations of oligopeptide hydrolysis by the matrix metalloproteinase MMP-2 using the density functional tight binding (DFTB) quantum chemistry method and the QM/MM methodology partly reproduce the qualitative features of the reaction mechanism but show deviations of the computed patterns from those obtained with the conventional DFT-based approaches.