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Macromolecular structure validation is the process of evaluating reliability for 3-dimensional atomic models of large biological molecules such as proteins and nucleic acids. These models, which provide 3D coordinates for each atom in the molecule (see example in the image), come from structural biology experiments such as x-ray crystallography[1] or nuclear magnetic resonance (NMR).[2] The validation has three aspects: 1) checking on the validity of the thousands to millions of measurements in the experiment; 2) checking how consistent the atomic model is with those experimental data; and 3) checking consistency of the model with known physical and chemical properties.
Proteins and nucleic acids are the workhorses of biology, providing the necessary chemical reactions, structural organization, growth, mobility, reproduction, and environmental sensitivity. Essential to their biological functions are the detailed 3D structures of the molecules and the changes in those structures. To understand and control those functions, we need accurate knowledge about the models that represent those structures, including their many strong points and their occasional weaknesses.
End-users of macromolecular models include clinicians, teachers and students, as well as the structural biologists themselves, journal editors and referees, experimentalists studying the macromolecules by other techniques, and theoreticians and bioinformaticians studying more general properties of biological molecules. Their interests and requirements vary, but all benefit greatly from a global and local understanding of the reliability of the models.