SER spectrum: a novel information imaging to characterize molecular dynamics of NO2 on Na-Mordenite

Article Abstract:

Research was conducted to examine complicated molecular motions of gaseous molecules in powder solids using a novel three-dimensional information imaging, spin exchange rate spectra. The proposed imaging model was successfully applied to characterize molecular dynamics of NO2 on Na-mordenite. Results indicate that the information spectrum is very valuable for practical applications in the study of the dynamical processes in porous materials depending on chemical modifications .

Nitric oxide, Sodium, Sodium (Chemical element), Molecules

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Molecular dynamics of C60 in cocrystals of C60 and p-bromocalix[4]arene propyl ether

Article Abstract:

The nature of the orientational dynamics of C60 molecules in C60/p-bromocalix[4]arene propyl ether cocrystal has been investigated. The C60 molecules experience fast isotropic reorientation similar to the motion seen in fcc crystals of pure C60.

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Application of a molecular dynamics simulation method with a generalized effective potential to the flexible molecular docking problems

Article Abstract:

Issues concerning a new molecular dynamics method in which the Tsallis effective potential for streptavidin/biotin and protein kinase C/phorbol-13-acetate flexible docking problems are presented.

Models, Condensed matter, Chemistry, Physical and theoretical, Physical chemistry, Ligands, Ligands (Chemistry), Acetates, Statistical mechanics

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