Published April 30, 2021
| Version v1
Dataset
Open
Reaction mechanism of the pNPA hydrolysis by the human carboxylesterase-1: geometry configurations at PES stationary points
Authors/Creators
- 1. Lomonosov Moscow State University
Description
Reaction mechanism of the pNPA (p-nitrophenyl acetate) hydrolysis by the human carboxylesterase-1.
Stationary points are calculated at the QM(PBE0/6-31G**)/MM(AMBER) level.
Files
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(8.0 MB)
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