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23 积分 2021-10-01 加入
On the Convergence of QM/MM Energies
3天前
已完结
Best Practices on QM/MM Simulations of Biological Systems
3天前
已完结
Remote C(sp3)−H Acylation of Amides and Cascade Cyclization via N‐Heterocyclic Carbene Organocatalysis
15天前
已完结
Direct Acylation of Unactivated Alkyl Halides with Aldehydes through N‐Heterocyclic Carbene Organocatalysis
15天前
已完结
QM/MM Study of a VIM-1 Metallo-β-Lactamase Enzyme: The Catalytic Reaction Mechanism
1个月前
已完结
Coordination dynamics of iron center enables the C–H bond activation: QM/MM insight into the catalysis of hydroxyglutarate synthase (HglS)
1个月前
已完结
Exploring the Substrate-Assisted Dehydration of Chorismate Catalyzed by Dehydratase MqnA from QM/MM Calculations: The Role of Pocket Residues and the Hydrolysis Mechanism of N17D Mutant
1个月前
已完结
FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization
2个月前
已完结
Best Practices on QM/MM Simulations of Biological Systems
2个月前
已完结
Molecular dynamics simulations for the structure-based drug design: targeting small-GTPases proteins
3个月前
已完结
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