Original Research
Published on 10 Feb 2023
Mining the Protein Data Bank to inspire fragment library design
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1089714
- 6,591 views
- 3 citations
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526 articles
articles
Original Research
Published on 08 Feb 2023
May the force be with you: The role of hyper-mechanostability of the bone sialoprotein binding protein during early stages of Staphylococci infections
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1107427
- 4,671 views
- 16 citations
Original Research
Published on 26 Jan 2023
Effect of void-carbon on blue-shifted luminescence in TADF molecules by theoretical simulations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1094574
- 3,218 views
- 2 citations
Original Research
Published on 25 Jan 2023
The coexistence region in the Van der Waals fluid and the liquid-liquid phase transitions
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1106599
- 3,511 views
- 3 citations
Original Research
Published on 24 Jan 2023
Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1122880
- 3,591 views
- 12 citations
Original Research
Published on 20 Jan 2023
The effect of Er3+ concentration on the kinetics of multiband upconversion in NaYF4:Yb/Er microcrystals
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1097250
- 3,176 views
- 2 citations
Perspective
Published on 18 Jan 2023
Molecular dynamics simulation of an entire cell
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1106495
- 46,490 views
- 146 citations
Original Research
Published on 17 Jan 2023
Influence of ionic conditions on knotting in a coarse-grained model for DNA
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1096014
- 3,902 views
- 4 citations
Original Research
Published on 12 Jan 2023
Modeling the molecular fingerprint of protein-lipid interactions of MLKL on complex bilayers
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1088058
- 6,821 views
- 14 citations
Original Research
Published on 10 Jan 2023
Generating a conformational landscape of ubiquitin chains at atomistic resolution by back-mapping based sampling
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1087963
- 3,817 views
- 2 citations
Editorial
Published on 09 Jan 2023
Editorial: Photocatalysis and electrocatalysis for energy conversion
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1128243
- 5,065 views
- 7 citations
Original Research
Published on 09 Jan 2023
Assessment of host–guest molecular encapsulation of eugenol using β-cyclodextrin
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1061624
- 5,976 views
- 16 citations
Original Research
Published on 09 Jan 2023
Modelling eNvironment for Isoforms (MoNvIso): A general platform to predict structural determinants of protein isoforms in genetic diseases
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1059593
- 2,630 views
- 2 citations
Original Research
Published on 09 Jan 2023
Thiophene and diaminobenzo- (1,2,5-thiadiazol)- based DAD-type near-infrared fluorescent probe for nitric oxide: A theoretical research
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.990979
- 2,815 views
- 7 citations
Original Research
Published on 09 Jan 2023
Study on the molecular mechanism of anti-liver cancer effect of Evodiae fructus by network pharmacology and QSAR model
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1060500
- 6,034 views
- 13 citations
Original Research
Published on 04 Jan 2023
Expected value of first Zagreb connection index in random cyclooctatetraene chain, random polyphenyls chain, and random chain network
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1067874
- 4,152 views
- 33 citations
Correction
Published on 20 Dec 2022
Corrigendum: Reaction mechanism of atomic layer deposition of zirconium oxide using zirconium precursors bearing amino ligands and water
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1118819
- 1,221 views
Original Research
Published on 15 Dec 2022
Nuclear quantum effects in fullerene–fullerene aggregation in water
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1072665
- 3,633 views
- 4 citations
Original Research
Published on 08 Dec 2022
Identification of potential inhibitors of omicron variant of SARS-Cov-2 RBD based virtual screening, MD simulation, and DFT
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1063374
- 3,718 views
- 4 citations
Original Research
Published on 25 Nov 2022
Fibroblast growth factor 2 is a druggable target against glioblastoma: A computational investigation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1071929
- 4,142 views
- 2 citations
Original Research
Published on 22 Nov 2022
Development of QSRR model for hydroxamic acids using PCA-GA-BP algorithm incorporated with molecular interaction-based features
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1056701
- 2,342 views
- 3 citations
Original Research
Published on 16 Nov 2022
Mechanistic insights into reductive deamination with hydrosilanes catalyzed by B(C6F5)3: A DFT study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1025135
- 3,978 views
Original Research
Published on 04 Nov 2022
Reaction mechanism of atomic layer deposition of zirconium oxide using zirconium precursors bearing amino ligands and water
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1035902
- 6,850 views
- 7 citations
Original Research
Published on 03 Nov 2022
Discovery of novel inhibitors targeting nematode chitinase CeCht1: Virtual screening, biological evaluation, and molecular dynamics simulation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1021295
- 4,339 views
- 7 citations