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1.
Computational insights into the sorption mechanism of environmental contaminants by carbon nanoparticles through molecular dynamics simulation and density functional theory.
Phys Chem Chem Phys
; 22(46): 27308-27319, 2020 Dec 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-33230511
2.
Molecular dynamics simulation and QM/MM calculation reveal the selectivity mechanism of type I 1/2 kinase inhibitors: the effect of intramolecular H-bonds and conformational restriction for improved selectivity.
Phys Chem Chem Phys
; 21(43): 24147-24164, 2019 Nov 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-31657381
3.
Transdermal Cubic Phases of Metformin Hydrochloride: In Silico and in Vitro Studies of Delivery Mechanisms.
Mol Pharm
; 15(8): 3121-3132, 2018 08 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-29979604
4.
Sex Pheromone Receptor-Derived Peptide Biosensor for Efficient Monitoring of the Cotton Bollworm Helicoverpa armigera.
ACS Sens
; 8(1): 363-371, 2023 01 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-36607353
5.
Computational insights into the binding pattern of mitochondrial calcium uniporter inhibitor through homology modeling, molecular dynamics simulation, binding free energy prediction and density functional theory calculation.
J Biomol Struct Dyn
; 38(17): 5095-5107, 2020 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-31755365
6.
Co-amorphous solid dispersion systems of lacidipine-spironolactone with improved dissolution rate and enhanced physical stability.
Asian J Pharm Sci
; 14(1): 95-103, 2019 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-32104442
7.
Probing a dipeptide-based supramolecular assembly as an efficient camptothecin delivering carrier for cancer therapy: computational simulations and experimental validations.
Nanoscale
; 11(9): 3864-3876, 2019 Feb 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-30758022
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