TY  - JOUR 
AU  - Navarro Cuñado, A. Marta
AU  - Tapia Estévez, M.ª José
AU  - Huerta Sainz, Sergio de la
AU  - Gutiérrez Vega, Alberto
AU  - Aparicio Martínez, Santiago
PY  - 2025
SN  - 2001-0370
UR  - https://hdl.handle.net/10259/11436
AB  - This work presents an in-depth characterization of Ciwujianoside E through Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) analyses. We investigated multiple conformers, revealing the critical electronic and geometric...
LA  - eng
PB  - Elsevier
KW  - Ciwujianoside E
KW  - Density Functional Theory
KW  - Molecular Docking
KW  - MD Simulations
KW  - Deep Eutectic Solvents
KW  - Química física
KW  - Chemistry, Physical and theoretical
KW  - Química ambiental
KW  - Environmental chemistry
TI  - In silico characterization of Ciwujianoside E: Structural features, solvation dynamics, and eco-toxicological assessment
DO  - 10.1016/j.csbj.2025.07.041
T2  - Computational and Structural Biotechnology Journal
VL  - 27
M2  - 3379
ER  -