A new computational microscope for molecules: High resolution MEDLA images of taxol and HIV-1 protease, using additive electron density fragmentation principles and fuzzy set methods

DOI10.1007/BF01164848zbMath0904.92006MaRDI QIDQ1360626

P. Duane Walker, Paul G. Mezey

Publication date: 6 January 1999

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

zbMATH Keywords

high resolution imagestiling of MEDLA densitiesX-ray structure refinement

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Biophysics (92C05) Computational methods for problems pertaining to biology (92-08)

Related Items (5)

Charge-conserving electron density averaging for a set of nuclear configurations ⋮ Macromolecular density matrices and electron densities with adjustable nuclear geometries ⋮ Generalized chirality and symmetry deficiency ⋮ Molecular fragment shape variation index for functional groups and the holographic properties of electron density ⋮ QSAR and the ultimate molecular descriptor: The shape of electron density clouds

Cites Work

• Direct calculation of atomic coordinates from diffraction intensities: space group P1.

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