EDITORIAL
Published on 22 Oct 2019
Editorial: Challenges in Computational Enzymology
doi 10.3389/fchem.2019.00690
- 2,110 views
- 3 citations
- Frontiers in Chemistry
- Theoretical and Computational Chemistry
- Research Topics
- Challenges in Computational Enzymology
Challenges in Computational Enzymology
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Articles
ORIGINAL RESEARCH
Published on 05 Jun 2019
Benchmark of Density Functionals for the Calculation of the Redox Potential of Fe3+/Fe2+ Within Protein Coordination Shells
doi 10.3389/fchem.2019.00391
- 4,687 views
- 15 citations
ORIGINAL RESEARCH
Published on 30 Apr 2019
Conformational Itinerary of Sucrose During Hydrolysis by Retaining Amylosucrase
doi 10.3389/fchem.2019.00269
- 3,176 views
- 12 citations
ORIGINAL RESEARCH
Published on 10 Apr 2019
The Effect of Cofactor Binding on the Conformational Plasticity of the Biological Receptors in Artificial Metalloenzymes: The Case Study of LmrR
doi 10.3389/fchem.2019.00211
- 4,276 views
- 10 citations
ORIGINAL RESEARCH
Published on 10 Apr 2019
Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus β-Glycosidase. A Combined MD and QM/MM Study
doi 10.3389/fchem.2019.00200
- 10,282 views
- 20 citations
ORIGINAL RESEARCH
Published on 29 Jan 2019
Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4′-O-Nucleotidyltransferase
doi 10.3389/fchem.2018.00660
- 3,795 views
- 12 citations
MINI REVIEW
Published on 11 Jan 2019
Computational Protocol to Understand P450 Mechanisms and Design of Efficient and Selective Biocatalysts
doi 10.3389/fchem.2018.00663
- 3,944 views
- 14 citations
MINI REVIEW
Published on 09 Jan 2019
The Challenging in silico Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase
doi 10.3389/fchem.2018.00630
- 2,445 views
- 10 citations
ORIGINAL RESEARCH
Published on 08 Jan 2019
Computational Study of Protein-Ligand Unbinding for Enzyme Engineering
doi 10.3389/fchem.2018.00650
- 7,158 views
- 37 citations
REVIEW
Published on 21 Dec 2018
Computational Understanding of the Selectivities in Metalloenzymes
doi 10.3389/fchem.2018.00638
- 3,571 views
- 19 citations
ORIGINAL RESEARCH
Published on 21 Dec 2018
A Systematic DFT Approach for Studying Mechanisms of Redox Active Enzymes
doi 10.3389/fchem.2018.00644
- 3,828 views
- 51 citations
ORIGINAL RESEARCH
Published on 10 Dec 2018
On the Inhibition Mechanism of Glutathione Transferase P1 by Piperlongumine. Insight From Theory
doi 10.3389/fchem.2018.00606
- 3,042 views
- 17 citations
Published in
Frontiers in Chemistry
- Theoretical and Computational Chemistry
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- 68kTopic views
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