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The DNA binding mode of compounds was altered after structural modification.
The binding mode of compounds 8a, 8d, 8k and 8o was consistent with the biological results.
The Binding mode of compounds 6d, 6f, 7a, 7b and 8b were demonstrated.
We have successfully solved the cocrystal structure of 52 in complex with BRD4-BD1, providing a solid structural basis for the binding mode of compounds of this series.
The binding mode of compounds by SP docking studies shows that it fits well into the active site cavity of DHFR.
Molecular docking studies were performed on binding site of pantothenate synthetase protein to study the binding mode of compounds.
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The binding mode of compound 88 to tubulin was also investigated utilizing a molecular docking study.
The binding mode of compound 23 complexed with VEGFR-2 was predicted using FlexX algorithm.
The binding mode of compound 6k with GSK-3β was simulated using molecular docking tools.
The binding mode of compound 4a was investigated by molecular simulation studies.
The above experimental data lead us to the following conclusions: (i) the S0 80 cmodemofe of compound 1 is activated exclusively via S1 coherent nuclear motion and the coherence is preserved upon impulsive decay through the CInt.
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