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Molecular modeling and structural analysis of some tetrahydroindazole and cyclopentanepyrazole derivatives as COX-2 inhibitors
(Elsevier B.V., 2022-02)
In an attempt to rationalize the search for new potential anti-inflammatory compounds on the COX-2 enzyme, we carried out an in silico protocol that successfully combines the prediction of physicochemical and pharmacokinetic ...
Structure and function of channels and channelogs as studied by computational chemistry
(Springer-Verlag, 1991)
Amorphous ZrF4-a molecular dynamics study
(Elsevier B.V., 1993-09-01)
Using an effective two-body interaction potential, a molecular dynamics study of the structural properties of amorphous ZrF4 phase is presented. The effective pair potential includes steric repulsion, Coulomb interaction ...
From NMR Spectra to Structure
(Wiley, 2013-11)
This article discusses the existing methods to correlate NMR parameters describing the high resolution NMR spectra of liquids and solid systems with their structural parameters. Those methods are divided into direct and ...
Chemistry in eriocaulaceae
(2014)
Chemistry in eriocaulaceae
(2008-03-01)
Eriocaulaceae is a pantropical family that comprises about 1100 species distributed in 11 genera. The infrafamilial relationships are still unsatisfactorily resolved, because of the tiny flowers and generalized morphology, ...