ISSN:
1600-5767
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Geosciences
,
Physics
Notes:
A computer algorithm is presented for calculating and, if required, optimizing the extent of atomic areas in a molecule that are accessible to the solvent or in contact with non-solvent atoms either from the same or from another molecule. The algorithm has been implemented as new restraints in a modified version of the least-squares refinement program of Hendrickson & Konnert [In Computing in Crystallography (1980), edited by R. Diamond, S. Ramaseshan & K. Venkatesan, pp. 1301–1325. Bangalore: Indian Academy of Sciences]. Information on the correctness of atomic interactions in a given configuration can thus be used either as added data during the crystallographic X-ray refinement or, independently, in the analysis and modeling of molecular structures. The algorithm appears well suited for studying the structure and interactions of proteins and nucleic acids.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0021889891004168
