Discerning the catalytic mechanism of Staphylococcus aureus sortase A with QM/MM free energy calculations
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- 作者：Pooja Shrestha ; Jeff Wereszczynski ; jwereszc@iit.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Sortases ; QM/MM ; Free energy
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：June 2016
- 年：2016
- 卷：67
- 期：Complete
- 页码：33-43
- 全文大小：2817 K
文摘
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The binding and catalysis of two substrate conformations by sortase A is explored.
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Conventional MD simulations show a slight preference for the “Threonine In” state.
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Also, QM/MM metadynamics calculations show lower free energy barriers in this state.