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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Rubicelia Vargas

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Open access Jul 2026

Molecular Dynamics and Electron Density Topology Reveal Ligand-Specific Interaction Patterns at the Dopamine D2 Receptor

The interaction patterns identified in this study highlight characteristic interaction motifs associated with ligand-specific pharmacological profiles and provide mechanistic insights that may support the rational design of novel dopaminergic therapeutics.

Gerardo Padilla-Bernal, L. D. Herrera-Zúñiga, Rubicelia Vargas · 0 citations
Open access Aug 2026

Benchmarking DFT for Chain-Length and Water Effects in Thermal Conia–Ene Cyclization

Reliable density functional theory (DFT) methods for thermally driven cyclization reactions remain insufficiently established, particularly for systems in which proton transfer, conformational preorganization, and weak environmental effects jointly shape the energy landscape. Here, we present a systematic benchmark of...

J. Gutiérrez-Flores, E. H. Huerta, Javier Serrano Medina et al. · 0 citations

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