Adsorption of fumaramide [2]rotaxane and its components on a solid substrate: A coverage-dependent study

Article Abstract:

The coverage-dependent adsorption on Au(111) of a fumaramide [2]rotaxane and its components, a benzylic amide macrocycle and a fumaramide thread, is explored using high-resolution electron energy loss spectroscopy. A decrease in film order and the absence of a molecular orientation is observed for all three molecules at multilayer coverages and the spectral differences are addressed by molecular dynamics simulations in terms of the mobility of the phenyls of the three molecules on Au(111).

Semiconductors and related devices, Semiconductor and Related Device Manufacturing, Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Thin Film Materials, Gold, Thin films, Dielectric films

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Intraresidue distribution of energy in proteins

Article Abstract:

The conjecture that the Bh applies to the deformation energy of the individual, naturally occurring in amino acids (AAs) in a database of highly resolved protein structures of nearly 200 proteins is tested. The energies of 41 672 residues that are assessed in the light of Bh, globally and divided according to the nature of the residue is calculated by using molecular mechanics.

Proteins, Amino acids

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Guest dynamics in endohedrally doped fullerenes

Article Abstract:

The dynamics of endohedrally doped fullerenes based on molecular dynamics at room temperature are examined. The value of the frequency is affected more by the cage structure than by the presence of the local charges transferred from the metal to the carbon frame.

Electric properties, Carbon, Charge transfer, Structure, Fullerenes

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