Original Research
Published on 14 Jul 2021
CO2 Activation Within a Superalkali-Doped Fullerene
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.712960
- 1,959 views
- 6 citations
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468 articles
Articles
Original Research
Published on 14 Jul 2021
Computational Insights Into the Inhibition Mechanism of Proanthocyanidin B2 on Tau Hexapeptide (PHF6) Oligomer
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.666043
- 2,368 views
- 7 citations
Editorial
Published on 12 Jul 2021
Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.705762
- 4,795 views
- 8 citations
Original Research
Published on 09 Jul 2021
Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO2 by Carbonic Anhydrase
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.706959
- 3,426 views
- 9 citations
Original Research
Published on 09 Jul 2021
Edge Mostar Indices of Cacti Graph With Fixed Cycles
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.693885
- 1,966 views
- 4 citations
Original Research
Published on 02 Jul 2021
Molecular Dynamics Simulations Reveal Interactions of an IgG1 Antibody With Selected Fc Receptors
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.705931
- 5,794 views
- 4 citations
Original Research
Published on 30 Jun 2021
Ground-State Structures of Hydrated Calcium Ion Clusters From Comprehensive Genetic Algorithm Search
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.637750
- 3,737 views
- 11 citations
Original Research
Published on 24 Jun 2021
Exploring Nanoscale Lubrication Mechanisms of Multilayer MoS2 During Sliding: The Effect of Humidity
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.684441
- 3,161 views
- 12 citations
Original Research
Published on 18 Jun 2021
Automatically Constructed Neural Network Potentials for Molecular Dynamics Simulation of Zinc Proteins
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.692200
- 5,093 views
- 12 citations
Review
Published on 15 Jun 2021
Protein Motifs for Proton Transfers That Build the Transmembrane Proton Gradient
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.660954
- 5,790 views
- 35 citations
Original Research
Published on 14 Jun 2021
A Voltammetric Perspective of Multi-Electron and Proton Transfer in Protein Redox Chemistry: Insights From Computational Analysis of Escherichia coli HypD Fourier Transformed Alternating Current Voltammetry
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.672831
- 3,555 views
- 6 citations
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
- 2,953 views
- 6 citations
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
- 2,346 views
- 2 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
- 3,868 views
- 6 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
- 2,417 views
- 6 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
- 2,902 views
- 2 citations