Original Research
Published on 02 Jun 2021
Multiscale Simulations on the Catalytic Plasticity of CYP76AH1
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.689731
- 3,309 views
- 7 citations
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489 articles
Original Research
Published on 24 May 2021
Efficient N2- and O2-Sensing Properties of PtSe2 With Proper Intrinsic Defects
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.676438
- 2,497 views
- 3 citations
Original Research
Published on 21 May 2021
Computational Insights Into the Influence of Substitution Groups on the Inclusion Complexation of β-Cyclodextrin
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.668400
- 4,270 views
- 8 citations
Original Research
Published on 19 May 2021
Modeling the Energy Landscape of Side Reactions in the Cytochrome bc1 Complex
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.643796
- 2,650 views
- 7 citations
Original Research
Published on 13 May 2021
Low-Lying Electronic States of the Nickel Dimer
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.678930
- 3,192 views
- 3 citations
Original Research
Published on 10 May 2021
Pharmacophore Modelling-Based Drug Repurposing Approaches for SARS-CoV-2 Therapeutics
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.636362
- 5,665 views
- 26 citations
Original Research
Published on 10 May 2021
Metal-Ions Intercalation Mechanism in Layered Anode From First-Principles Calculation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.677620
- 4,249 views
- 21 citations
![The High-Spin Heme bL Mutant Exposes Dominant Reaction Leading to the Formation of the Semiquinone Spin-Coupled to the [2Fe-2S]+ Cluster at the Qo Site of Rhodobacter capsulatus Cytochrome bc1](https://www.frontiersin.org/files/myhome article library/658877/658877_Thumb_400.jpg)
Original Research
Published on 07 May 2021
The High-Spin Heme bL Mutant Exposes Dominant Reaction Leading to the Formation of the Semiquinone Spin-Coupled to the [2Fe-2S]+ Cluster at the Qo Site of Rhodobacter capsulatus Cytochrome bc1
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.658877
- 2,604 views
- 5 citations
Original Research
Published on 07 May 2021
e-Graphene: A Computational Platform for the Prediction of Graphene-Based Drug Delivery System by Quantum Genetic Algorithm and Cascade Protocol
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.664355
- 4,525 views
- 8 citations
Original Research
Published on 04 May 2021
Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of ACEIs Against SARS-CoV-2 Targeting the hACE2 Receptor
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.661230
- 61,376 views
- 202 citations
Original Research
Published on 04 May 2021
Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.650651
- 4,228 views
- 7 citations
Review
Published on 30 Apr 2021
Ubiquinone Binding and Reduction by Complex I—Open Questions and Mechanistic Implications
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.672851
- 7,915 views
- 23 citations
Review
Published on 29 Apr 2021
Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.662688
- 16,771 views
- 62 citations
Original Research
Published on 27 Apr 2021
Quantification of Local Electric Field Changes at the Active Site of Cytochrome c Oxidase by Fourier Transform Infrared Spectroelectrochemical Titrations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.669452
- 4,316 views
- 6 citations
Original Research
Published on 21 Apr 2021
Quantum Mechanical Predictions of the Antioxidant Capability of Moracin C Isomers
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.666647
- 2,517 views
- 13 citations
Original Research
Published on 14 Apr 2021
The Redox-Active Tyrosine Is Essential for Proton Pumping in Cytochrome c Oxidase
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.640155
- 3,215 views
- 20 citations