Rational Design of Dehydrogenase/Reductases Based on Comparative Structural Analysis of Prereaction-State and Free-State Simulations for Efficient Asymmetric Reduction of Bulky Aryl Ketones
| Autor: | Bing-Mei Su, Juan Lin, Lidan Ye, Ze-Hui Shao, Muhammad Naeem, Ai-Peng Li, Hongwei Yu |
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| Rok vydání: | 2019 |
| Předmět: |
Conformational change
010405 organic chemistry Aryl Rational design Dehydrogenase General Chemistry Protein engineering 010402 general chemistry 01 natural sciences Catalysis 0104 chemical sciences Reduction (complexity) chemistry.chemical_compound Molecular dynamics chemistry Computational chemistry sense organs skin and connective tissue diseases |
| Zdroj: | ACS Catalysis. 10:864-876 |
| ISSN: | 2155-5435 |
| DOI: | 10.1021/acscatal.9b04778 |
| Popis: | Inspired by the conformational change of the enzyme–substrate complex in molecular dynamics (MD) simulation with distance restriction, we propose a strategy for identifying the engineering targets ... |
| Databáze: | OpenAIRE |
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