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1.
Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole: An antiprotozoal agent.
Comput Biol Chem
; 88: 107330, 2020 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-32711354
2.
Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach.
Spectrochim Acta A Mol Biomol Spectrosc
; 222: 117188, 2019 Nov 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-31176999
3.
Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug.
Comput Biol Chem
; 77: 131-145, 2018 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-30312906
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