Original Research
Accepted on 21 Nov 2024
New Reverse Sum Revan Indices for Physicochemical and Pharmacokinetic Properties of Anti-filovirus Drugs
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1486933
Type at least 3 characters
468 articles
Articles
Original Research
Accepted on 13 Nov 2024
Phytochemical Profiling and in silico Evaluation of Artemisia absinthium Compounds Targeting Leishmania N-Myristoyltransferase: Molecular Docking, Drug-Likeness, and Toxicity Analyses
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1508603
Original Research
Accepted on 12 Nov 2024
Screening, Optimization, and ADMET Evaluation of HCJ007 for Pancreatic Cancer Treatment Through Active Learning and Dynamics Simulation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1482758
Original Research
Accepted on 11 Nov 2024
A Comparative Study of Topological Entropy Characterization and Graph Energy Prediction for Marta Variants of Covalent Organic Frameworks
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1511678
Original Research
Accepted on 11 Nov 2024
Electronic Structure of Metal Oxide Dications with Ammonia Ligands and Their Reactivity Towards the Selective Conversion of Methane to Methanol
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1508515
Original Research
Accepted on 06 Nov 2024
Computational Modeling of Cyclotides as Antimicrobial Agents Against Neisseria gonorrhoeae PorB Porin Protein: Integration of Docking, Immune, and Molecular Dynamics Simulations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1493165
Original Research
Published on 06 Nov 2024
Molecular properties of a triazole–Ce(III) complex with antioxidant activity: structure, spectroscopy, and relationships with related derivatives. Influence of the ligands in the complex
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1450106
- 251 views
Original Research
Accepted on 05 Nov 2024
Prostruc: An Open-source Tool for 3D Structure Prediction using Homology Modeling
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1509407
- 274 views
Original Research
Published on 31 Oct 2024
Predicting the solubility of CO2 and N2 in ionic liquids based on COSMO-RS and machine learning
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1480468
- 534 views
Original Research
Accepted on 30 Oct 2024
Incorporation of charge discreteness and ion correlations into lattice models of ionic liquids
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1502840
Review
Published on 11 Oct 2024
Computational applications for the discovery of novel antiperovskites and chalcogenide perovskites: a review
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1468434
- 507 views
Mini Review
Published on 09 Oct 2024
How to simulate dissociative chemisorption of methane on metal surfaces
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1481235
- 389 views
Original Research
Accepted on 30 Sep 2024
Mathematical model and Stability of SWCNTs and MWCNTs based Nanofluid Flow with Thermal and Chemically Reactive effects inside a Porous Vertical Cone
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1463778
Original Research
Published on 25 Sep 2024
Modified reverse degree descriptors for combined topological and entropy characterizations of 2D metal organic frameworks: applications in graph energy prediction
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1470231
- 437 views
Original Research
Published on 05 Sep 2024
Enhancing the high-spin reactivity in C–H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1471741
- 764 views
- 1 citation
Original Research
Published on 02 Sep 2024
Computational identification and analysis of CNP0269688 as a natural product inhibitor disrupting the interaction between the HIV matrix domain and tRNA
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1450339
- 486 views