Original Research
Published on 26 Mar 2019
Role of Alkaline-Earth Metal-Catalyst: A Theoretical Study of Pyridines Hydroboration
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00149
- 5,633 views
- 5 citations
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468 articles
Articles
Review
Published on 13 Mar 2019
The Basics of Electronic Structure Theory for Periodic Systems
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00106
- 52,492 views
- 62 citations
Review
Published on 22 Feb 2019
Breakthrough Potential in Near-Infrared Spectroscopy: Spectra Simulation. A Review of Recent Developments
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00048
- 48,214 views
- 214 citations
Original Research
Published on 18 Feb 2019
Embracing the Diversity of Halogen Bonding Motifs in Fragment-Based Drug Discovery—Construction of a Diversity-Optimized Halogen-Enriched Fragment Library
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00009
- 6,725 views
- 44 citations
Original Research
Published on 30 Jan 2019
e-Sweet: A Machine-Learning Based Platform for the Prediction of Sweetener and Its Relative Sweetness
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00035
- 8,115 views
- 34 citations
Original Research
Published on 29 Jan 2019
Insight Into the Binding Mechanism of p53/pDIQ-MDMX/MDM2 With the Interaction Entropy Method
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00033
- 4,292 views
- 17 citations
Original Research
Published on 29 Jan 2019
Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4′-O-Nucleotidyltransferase
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00660
- 4,442 views
- 12 citations
Original Research
Published on 29 Jan 2019
Performance Regulation of Thieno[3,2-b]benzothiophene π-Spacer-Based D-π-A Organic Dyes for Dye-Sensitized Solar Cell Applications: Insights From Computational Study
in Theoretical and Computational Chemistry
![Performance Regulation of Thieno[3,2-b]benzothiophene π-Spacer-Based D-π-A Organic Dyes for Dye-Sensitized Solar Cell Applications: Insights From Computational Study](https://www.frontiersin.org/files/myhome article library/438760/438760_Thumb_400.jpg)
Frontiers in Chemistry
doi 10.3389/fchem.2018.00676
- 4,177 views
- 23 citations
Original Research
Published on 18 Jan 2019
Trinucleotide Base Pair Stacking Free Energy for Understanding TF-DNA Recognition and the Functions of SNPs
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00666
- 6,139 views
- 8 citations
Mini Review
Published on 11 Jan 2019
Computational Protocol to Understand P450 Mechanisms and Design of Efficient and Selective Biocatalysts
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00663
- 5,367 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
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00630
- 3,207 views
- 10 citations
Original Research
Published on 08 Jan 2019
Computational Study of Protein-Ligand Unbinding for Enzyme Engineering
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00650
- 8,950 views
- 37 citations
Original Research
Published on 04 Jan 2019
γ-Secretase Studied by Atomistic Molecular Dynamics Simulations: Global Dynamics, Enzyme Activation, Water Distribution and Lipid Binding
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00640
- 4,338 views
- 31 citations
Review
Published on 21 Dec 2018
Computational Understanding of the Selectivities in Metalloenzymes
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00638
- 4,697 views
- 19 citations
Original Research
Published on 21 Dec 2018
A Systematic DFT Approach for Studying Mechanisms of Redox Active Enzymes
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00644
- 4,840 views
- 51 citations
Original Research
Published on 10 Dec 2018
On the Inhibition Mechanism of Glutathione Transferase P1 by Piperlongumine. Insight From Theory
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00606
- 3,892 views
- 17 citations