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Updated: Sep 29, 2026

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of
Tibor Koritsanszky1, Anatoliy Volkov, Philip Coppens
1Department of Chemistry, State University of New York at Buffalo, NY 14260-3000, USA. chem9986@acsu.buffalo.edu
Abstract:
In this study, the feasibility of building a database of theoretical atomic deformation density parameters applicable to the construction of the densities of biomacromolecules and to the interpretation of their X-ray diffraction data is discussed. The procedure described involves generation of valence-only structure factors of tripeptides calculated from theoretical densities at the B3LYP level and the refinement of multipole parameters against these simulated data. Our results so far indicate that the backbone pseudoatoms extracted in such a way are highly transferable and fairly invariant with respect to rotations around single bonds in the peptide framework. The ultimate goal is to use the aspherical-atom database for improved macromolecular refinements that are based on high-resolution data and for prediction of electrostatic properties of larger molecules.
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