Using High-Throughput Molecular Dynamics Simulation to Enhance the Computational Design of Kemp Elimination Enzymes.
Pengyu WangJun ZhangShengyu ZhangDiannan LuYushan ZhuPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- molecular dynamics
- high throughput
- molecular dynamics simulations
- dna sequencing
- microarray
- high performance computing
- scientific data
- genome wide
- systems biology
- protein folding
- data acquisition
- data sets
- biological data
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- computer vision
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- parallel computing
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- fluid flow
- machine learning