Original Research
Published on 19 Mar 2024
Molecular dynamics of the human RhD and RhAG blood group proteins
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1360392
- 3,044 views
- 2 citations
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468 articles
Articles
Original Research
Published on 18 Mar 2024
Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1360719
- 2,638 views
- 1 citation
Editorial
Published on 06 Mar 2024
Editorial: Theoretical study of two-dimensional materials for photocatalysis and photovoltaics
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1387236
- 2,067 views
Editorial
Published on 05 Mar 2024
Editorial: Computational and experimental insights in proton and ion translocating bioenergetic systems
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1384385
- 1,863 views
Original Research
Published on 21 Feb 2024
Binding mechanism of full-length Aβ40 peptide to a mixed lipid bilayer
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1367793
- 2,392 views
- 1 citation
Original Research
Published on 21 Feb 2024
Exploring the anticancer and antibacterial potential of naphthoquinone derivatives: a comprehensive computational investigation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1351669
- 2,678 views
Review
Published on 08 Feb 2024
Catalytic divergencies in the mechanism of L-arginine hydroxylating nonheme iron enzymes
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1365494
- 3,359 views
- 2 citations
Original Research
Published on 12 Jan 2024
Tracing the pathways and mechanisms involved in medicinal uses of flaxseed with computational methods and bioinformatics tools
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1276052
- 1,484 views
Original Research
Published on 11 Jan 2024
Impact of the T296S mutation in P450 GcoA for aryl-O-demethylation: a QM/MM study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1327398
- 1,390 views
Original Research
Published on 22 Dec 2023
Reaction pathways, proton transfer, and proton pumping in ba3 class cytochrome c oxidase: perspectives from DFT quantum chemistry and molecular dynamics
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1186022
- 1,386 views
- 2 citations
Review
Published on 18 Dec 2023
Multi-and many-objective optimization: present and future in de novo drug design
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1288626
- 3,206 views
- 5 citations
Original Research
Published on 15 Dec 2023
Investigations on the structural and optoelectronic characteristics of cadmium-substituted zinc selenide semiconductors
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1299013
- 1,929 views
- 3 citations
Original Research
Published on 29 Nov 2023
In silico studies on cytotoxicity and antitumoral activity of acetogenins from Annona muricata L
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1316779
- 2,878 views
Original Research
Published on 28 Nov 2023
Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc2+, Ti2+, V2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) as a highly sensitive sensor for CO2 gas detection in presence O2 and H2O molecules: a computational study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1305362
- 1,383 views
Original Research
Published on 27 Nov 2023
Docking and MM study of non-structural protein (NS5) of Japanese Encephalitis Virus (JEV) with some derivatives of adenosyl
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1258764
- 1,556 views
- 1 citation
Original Research
Published on 20 Nov 2023
Generation of an accurate CCSD(T)/CBS data set and assessment of DFT methods for the binding strengths of group I metal–nucleic acid complexes
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1296787
- 1,369 views