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1. An Asynchronous,Concerted Mechanism for Cytochrome P450-Catalyzed Dehydrogenation:A Combined Deuterium Labeling and QM/MM Study NSTL国家科技图书文献中心
Alicia M.Kirk | Jeanette E.Stok... - 《ACS catalysis》 - 2025,15(2) - 1274~1286 - 共13页
2. DFT and QM/MM Study of interactions of NSAIDs and Beta‐Blockers with DNA NSTL国家科技图书文献中心
Işılay Öztürk | Toomas Tamm... - 《Chemistry Select》 - 2025,10(10) - n/a~n/a - 共13页
3. QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase NSTL国家科技图书文献中心
Ion, Bogdan F. | Aboelnga, Mohamed M.... - 《Journal of Biomolecular Structure and Dynamics》 - 2025,43(8) - 4004~4012 - 共9页
4. A Closer Look at the FeS Heme Bonds in Azotobacter vinelandii Bacterioferritin: QM/MM and Local Mode Analysis NSTL国家科技图书文献中心
Freindorf, Marek | Kraka, Elfi - 《Journal of Computational Chemistry》 - 2025,46(1) - n/a~n/a - 共11页
5. Mechanism of Ampicillin Hydrolysis by New Delhi Metallo‐β‐Lactamase 1: Insight From QM/MM MP2 Calculation NSTL国家科技图书文献中心
Rui Lai | Hui Li - 《Journal of Computational Chemistry》 - 2025,46(1) - n/a~n/a - 共12页
6. A Robust and Versatile QM/MM Interface for Molecular Dynamics in GROMOS NSTL国家科技图书文献中心
Peter Poliak | Patrick Bleiziffer... - 《Journal of Computational Chemistry》 - 2025,46(5) - n/a~n/a - 共16页
Xia, Songyan | Hirao, Hajime - 《ACS catalysis》 - 2025,15(4) - 3284~3294 - 共11页
8. Electrostatic Edge:Decrypting the Near-Perfect Catalytic Efciency of Fumarase NSTL国家科技图书文献中心
Ritwika Chatterjee | Reena Balhara... - 《ACS catalysis》 - 2025,15(3) - 1739~1752 - 共14页
9. End Group Effects on Anion Binding in Tetraglycine Peptide: A Computational Study NSTL国家科技图书文献中心
Monalisha Sarma | Manash Pratim Sarmah... - 《Chemistry,an Asian journal》 - 2025,20(1) - e202400880.1~e202400880.10 - 共10页
10. Effect of pH on azobenzene-4,4'-dicarboxylate/α-CD complex formation. Synthesis, kinetic study and molecular modeling simulations NSTL国家科技图书文献中心
Vettorazzi M. | Sancho M.I.... - 《Journal of Molecular Liquids》 - 2025,417 - 共9页
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