Synthesis, characterization, crystal structures, antitumor activity, and computational study of novel thiosemicarbazone derivatives from thiazol-2/5-carbaldehyde
Wilfredo, Fernando Carrasco, A. Vaisberg et al.
· 0 citations
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AI Networking Cookbook: Practical recipes for AI-assisted network automation and development
AI Networking Cookbook: Practical recipes for AI-assisted network automation and development
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Aug 2026
Rational design of highly biocompatible Eu3+ luminescent probes: a combined SOC-NEVPT2 theoretical and experimental study of DNA/protein interactions.
Complementary spin-orbit coupled NEVPT2 (SOC-NEVPT2) calculations provided detailed insight into the electronic structure and excited-state manifold, supporting the experimental trends observed for energy transfer and emission efficiency.
Plinio Cantero-López, Karen Bolaños, J. J. Santoyo-Flores et al.
· Dalton Transactions · 0 citations
Open access
Jul 2026
Mutagenesis and free energy calculations to optimize the ProRgpB inhibitor loop and identify variants with higher affinity for Porphyromonas gingivalis RgpB
An in silico framework to accelerate the rational design of propeptide-based inhibitors and the development of novel therapeutic approaches targeting RgpB is established and a significant increase in the relative binding affinity for the selected variants compared to the wild type is confirmed.
S. Tapia, O. Yáñez, Olimpo García-Beltrán et al.
· RSC Advances · 0 citations