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Conformational Diversity Of The Helix 12 Of The Ligand Binding Domain Of Ppar Gamma And Functional Implications
(AMER CHEMICAL SOCWASHINGTON, 2015)
A tellurium-based cathepsin B inhibitor: Molecular structure, modelling, molecular docking and biological evaluation
(Elsevier B.V., 2012-04-11)
The crystallographically determined structure of biologically active 4,4-dichloro-1,3-diphenyl-4-telluraoct-2-en-1-one, 3, shows the coordination geometry for Te to be distorted psi-pentagonal bipyramidal based on a ...
A tellurium-based cathepsin B inhibitor: Molecular structure, modelling, molecular docking and biological evaluation
(Elsevier B.V., 2012-04-11)
The crystallographically determined structure of biologically active 4,4-dichloro-1,3-diphenyl-4-telluraoct-2-en-1-one, 3, shows the coordination geometry for Te to be distorted psi-pentagonal bipyramidal based on a ...
Simultaneous Orientational and Conformational Molecular Dynamics in Solid 1,1,2-Trichloroethane
(American Chemical Society, 2018-03-22)
The molecular dynamics in the ambient-pressure solid phase of 1,1,2-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline ...
Effective configurations in positron-molecule scattering
(Iop Publishing LtdBristolInglaterra, 2002)
A conformational and vibrational study of CF3COSCH2CH3
(American Institute of Physics, 2009-12)
The molecular structure and conformational properties of S -ethyl trifluorothioacetate, CF3 COSCH2 CH3, were determined in the gas phase by electron diffraction and vibrational spectroscopy (IR and Raman). The experimental ...
Theoretical study of one- and two-photon absorption spectra of azoaromatic compounds
(AMER INST PHYSICS, 2009)
In this study, the one- and two-photon absorption spectra of seven azoaromatic compounds (five pseudostilbenes-type and two aminoazobenzenes) were theoretically investigated using the density functional theory combined ...
Rectification ratio and direction controlled by temperature in copper phthalocyanine ensemble molecular diodes
(2020-05-14)
Organic diodes and molecular rectifiers are fundamental electronic devices that share one common feature: current rectification ability. Since both present distinct spatial dimensions and working principles, the rectification ...
Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface
(American Institute of Physics, 2017-08)
We studied the behavior of long chain alkanes (LCAs) as they were transferred from gas to bulk water, through the liquid-vapor interface. These systems were studied using umbrella sampling molecular dynamics simulation and ...