Examining asymmetric pairwise pre-reaction and transition states in enzymatic catalysis by molecular dynamics simulation and quantum mechanics/molecular mechanics calculation
Summary: Here, we present a protocol to examine asymmetric pairwise pre-reaction and transition states in enzymatic catalysis. We describe steps to set up the calculated systems, run umbrella sampling molecular dynamics simulation, and conduct quantum mechanics/molecular mechanics calculations. We a...
| المؤلفون الرئيسيون: | , , , , , |
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| التنسيق: | مقال |
| اللغة: | English |
| منشور في: |
Elsevier
2023-06-01
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| سلاسل: | STAR Protocols |
| الموضوعات: | |
| الوصول للمادة أونلاين: | http://www.sciencedirect.com/science/article/pii/S2666166723002216 |