Schwarzenbach Response to the paper A comparison between experimental and theoreti - cal aspherical - atom scattering factors for charge - density refinement of large molecules , by Pichon - Pesme , Jelsch , Guillot & Lecomte ( 2004 )

Response to the paper A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules, by Pichon-Pesme, Jelsch, Guillot & Lecomte (2004).

Frontier Example in Experimental Charge Density Research: Experimental Electrostatics of Proteins

The experimental charge density methodology is extended to macromolecular structure and biocrystallography. Ultrahigh-resolution diffraction data now can be collected at third-generation synchrotron sources for well-ordered protein crystals; the data can be refined with a more sophisticated model than the independent atom model (IAM), such as the multipolar atom. A new crystallographic program ...

Ultrahigh-resolution crystallography and related electron density and electrostatic properties in proteins

With an increasing number of biological macromolecular crystal structures measured at ultrahigh resolution (1 A or better), it is necessary to extend to large systems the experimental valence electron density modelling that is applied to small molecules. A database of average multipole populations has been built, describing the electron density of chemical groups in all 20 amino acids found in ...

Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin.

The charge density distribution of a protein has been refined experimentally. Diffraction data for a crambin crystal were measured to ultra-high resolution (0.54 A) at low temperature by using short-wavelength synchrotron radiation. The crystal structure was refined with a model for charged, nonspherical, multipolar atoms to accurately describe the molecular electron density distribution. The r...

Hydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs

The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...