Editorial
Published on 09 Apr 2020
Editorial: Artificial Intelligence in Chemistry
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00275
- 4,586 views
- 6 citations
Type at least 3 characters
468 articles
Articles
Original Research
Published on 03 Apr 2020
Competition Between Phenothiazines and BH3 Peptide for the Binding Site of the Antiapoptotic BCL-2 Protein
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00235
- 3,972 views
- 9 citations
Original Research
Published on 31 Mar 2020
Toward the Prediction of Multi-Spin State Charges of a Heme Model by Random Forest Regression
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00162
- 2,228 views
- 1 citation
Editorial
Published on 20 Mar 2020
Editorial: Application of Optimization Algorithms in Chemistry
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00198
- 2,924 views
- 1 citation
Original Research
Published on 28 Feb 2020
LigBuilder V3: A Multi-Target de novo Drug Design Approach
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00142
- 18,589 views
- 62 citations
Original Research
Published on 21 Feb 2020
Exploring the Mechanism of the Palladium-Catalyzed 3-Butene-2-ol Amination Reaction: A DFT Study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00048
- 2,921 views
- 2 citations
Original Research
Published on 21 Feb 2020
In silico Investigations of the Mode of Action of Novel Colchicine Derivatives Targeting β-Tubulin Isotypes: A Search for a Selective and Specific β-III Tubulin Ligand
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00108
- 3,940 views
- 15 citations
Original Research
Published on 12 Feb 2020
A Pilot Study of All-Computational Drug Design Protocol–From Structure Prediction to Interaction Analysis
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00081
- 7,220 views
- 16 citations
Original Research
Published on 04 Feb 2020
Rational Drug Design of Axl Tyrosine Kinase Type I Inhibitors as Promising Candidates Against Cancer
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00920
- 6,667 views
- 11 citations
Perspective
Published on 31 Jan 2020
Non-poissonian Distribution of Point Mutations in DNA
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00038
- 2,161 views
- 1 citation
Original Research
Published on 28 Jan 2020
A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00016
- 3,241 views
- 28 citations
Original Research
Published on 17 Jan 2020
Deep Learning Techniques to Improve the Performance of Olive Oil Classification
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00929
- 10,408 views
- 24 citations
Original Research
Published on 15 Jan 2020
Theoretical Study on the Sensing Mechanism of Novel Hydrazine Sensor TAPHP and Its ESIPT and ICT Processes
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00932
- 3,365 views
- 26 citations
Original Research
Published on 17 Dec 2019
Reactions of the Lipid Hydroperoxides With Aminic Antioxidants: The Influence of Stereoelectronic and Resonance Effects on Hydrogen Atom Transfer
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00850
- 3,360 views
- 5 citations
Review
Published on 13 Dec 2019
Could Quantum Mechanical Properties Be Reflected on Classical Molecular Dynamics? The Case of Halogenated Organic Compounds of Biological Interest
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00848
- 4,353 views
- 14 citations
Original Research
Published on 27 Nov 2019
Theoretical Study of the Antioxidant Activity of Quercetin Oxidation Products
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00818
- 11,402 views
- 56 citations