Molecules | Feature Papers from the First Half of 2025 in the “Computational and Theoretical Chemistry” Section

1. “Schiff Base Compounds Derived from 5-Methyl Salicylaldehyde as Turn-On Fluorescent Probes for Al³⁺ Detection: Experimental and DFT Calculations”
by Huan-Qing Li, Shi-Hang Yang, Yun Li, Wan-Xin Ye, Zi-Yu Liao, Jia-Qian Lu and Zhao-Yang Wang
Molecules 2025, 30(5), 1128; https://doi.org/10.3390/molecules30051128
Available online: https://www.mdpi.com/1420-3049/30/5/1128

2. “Improving the Long-Range Intramolecular Proton Transfer—Further Molecular Design of the Successful Molecular Switch 8-(Benzo[d]thiazol-2-yl)quinolin-7-ol (HQBT)”
by Daniela Nedeltcheva-Antonova and Liudmil Antonov
Molecules 2025, 30(9), 1935; https://doi.org/10.3390/molecules30091935
Available online: https://www.mdpi.com/1420-3049/30/9/1935

3. “Computation of the pK_a Values of Gallic Acid and Its Anionic Forms in Aqueous Solution: A Self-Similar Transformation Approach for Accurate Proton Hydration Free Energy Estimation”
by Marcin Molski
Molecules 2025, 30(3), 742; https://doi.org/10.3390/molecules30030742
Available online: https://www.mdpi.com/1420-3049/30/3/742

4. “The Puzzle of the Regioselectivity and Molecular Mechanism of the (3+2) Cycloaddition Reaction Between E-2-(Trimethylsilyl)-1-Nitroethene and Arylonitrile N-Oxides: Molecular Electron Density Theory (MEDT) Quantumchemical Study”
by Mikołaj Sadowski, Ewa Dresler and Radomir Jasiński
Molecules 2025, 30(4), 974; https://doi.org/10.3390/molecules30040974
Available online: https://www.mdpi.com/1420-3049/30/4/974

5. “Delineating Host–Guest–Solvent Interactions in Solution from Gas-Phase Host–Guest Configurations: Thermodynamic Reversal and Structural Correlation of 24-Crown-8/H⁺/Diaminopropanol Non-Covalent Complexes in Aqueous Solution vs. in the Gas Phase”
by Young-Ho Oh, So Yeon Lee, Han Bin Oh and Sungyul Lee
Molecules 2025, 30(8), 1723; https://doi.org/10.3390/molecules30081723
Available online: https://www.mdpi.com/1420-3049/30/8/1723

6. “Docking-Based Classification of SGLT2 Inhibitors”
by Ajouan Mazoudji and Gerhard F. Ecker
Molecules 2025, 30(10), 2179; https://doi.org/10.3390/molecules30102179
Available online: https://www.mdpi.com/1420-3049/30/10/2179

7. “Towards Imaging Tau Hyperphosphorylation: Is DYRK1A a Potential Target for Imaging Hyperphosphorylation of Tau? Molecular Modeling Assessment and Synthesis of [¹²⁵I]Radioiodinated DYRK1A Inhibitor”
by Cayz G. Paclibar, Deanna M. Schafer, Agnes P. Biju, Fariha Karim, Stephanie A. Sison, Christopher Liang, Shamiha T. Ahmed and Jogeshwar Mukherjee
Molecules 2025, 30(5), 990; https://doi.org/10.3390/molecules30050990
Available online: https://www.mdpi.com/1420-3049/30/5/990

8. “Drug Screening of Flavonoids as Potential VEGF Inhibitors Through Computational Docking and Cell Models”
by Shengying Lin, Roy Wai-Lun Tang, Yutong Ye, Chenxi Xia, Jiahui Wu, Ran Duan, Ka-Wing Leung, Tina Ting-Xia Dong and Karl Wah-Keung Tsim
Molecules 2025, 30(2), 257; https://doi.org/10.3390/molecules30020257
Available online: https://www.mdpi.com/1420-3049/30/2/257

9. “Discovery of Novel Antimicrobial-Active Compounds and Their Analogues by In Silico Small Chemical Screening Targeting Staphylococcus aureus MurB”
by Saya Okubo, Shoki Hirose and Shunsuke Aoki
Molecules 2025, 30(7), 1477; https://doi.org/10.3390/molecules30071477
Available online: https://www.mdpi.com/1420-3049/30/7/1477

10. “Thermal and Photochemical Reactions of Organosilicon Compounds”
by Masae Takahashi
Molecules 2025, 30(5), 1158; https://doi.org/10.3390/molecules30051158
Available online: https://www.mdpi.com/1420-3049/30/5/1158

11. “Application of Elongation Method-Based Alternating Property Optimization: (Hyper)polarizability of Substituted Polyfuran”
by Shichen Lin, Yuuichi Orimoto and Yuriko Aoki
Molecules 2025, 30(11), 2409; https://doi.org/10.3390/molecules30112409
Available online: https://www.mdpi.com/1420-3049/30/11/2409

12. “Internally Catalyzed Hydrogen Atom Transfer (I-CHAT)—A New Class of Reactions in Combustion Chemistry”
by Rubik Asatryan, Jason Hudzik, Venus Amiri and Mark T. Swihart
Molecules 2025, 30(3), 524; https://doi.org/10.3390/molecules30030524
Available online: https://www.mdpi.com/1420-3049/30/3/524

13. “De Novo Design of Large Polypeptides Using a Lightweight Diffusion Model Integrating LSTM and Attention Mechanism Under Per-Residue Secondary Structure Constraints”
by Sisheng Liao, Gang Xu, Li Jin and Jianpeng Ma
Molecules 2025, 30(5), 1116; https://doi.org/10.3390/molecules30051116
Available online: https://www.mdpi.com/1420-3049/30/5/1116