Abstract
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations indicate that the reaction of native HEWL with its natural substrate involves a covalent intermediate, in contrast to the 'textbook' mechanism for this seminal enzyme.
Translated title of the contribution | QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate |
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Original language | English |
Pages (from-to) | 4425 - 4427 |
Number of pages | 3 |
Journal | Chemical Communications |
Issue number | 37 |
DOIs | |
Publication status | Published - 7 Oct 2008 |
Keywords
- Egg White
- Models, Molecular
- Muramidase
- Quantum Theory
- Substrate Specificity
- Thermodynamics