Preferred Interaction Patterns from Crystallographic Databases

  • R. Scott Rowland
  • Frank H. Allen
  • W. Michael Carson
  • Charles E. Bugg


A knowledge of three-dimensional structure, in all of its aspects, is an essential prerequisite of the molecular modelling process. This knowledge may be divided, on energetic grounds, into two categories. Firstly, information is required about the covalent aspects of three dimensional structure — bond lengths, valence angles, and conformational data which dictate the overall molecular shape. Secondly, geometrical descriptions are needed of the much weaker interactions by which atoms and molecules associate with each other in a non-bonded sense. Crystallography is unique in its ability to provide direct experimental results in both of these areas. The technique is now being applied to molecules of ever-increasing size and complexity and in ever-increasing numbers. Details of well over 100,000 crystal structures have been published — some 400 proteins and biological macromolecules, 76,000 small molecules containing organic carbon, and nearly 40,000 inorganic, mineral and metal structures: All of this information is of immense value and the advent of crystallographic databases makes the data more readily available in an organized form. It is now a relatively simple matter to locate relevant structures and extract their coordinates for use in modelling studies.


Carbonyl Oxygen Cambridge Structural Database Spherical Coordinate System Preferential Association Backbone Carbonyl 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer-Verlag New York, Inc. 1990

Authors and Affiliations

  • R. Scott Rowland
  • Frank H. Allen
  • W. Michael Carson
  • Charles E. Bugg

There are no affiliations available

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