A reduced representation of proteins for use in restraint satisfaction calculations.
作者： Pawel Herzyk , Rodrick E. Hubbard
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摘要: A reduced representation of paroteins has been developed for use in restraint satisfaction calculations with dynamic simulated annealing. Each amino acid residue is represented by up to four spherical virtual atoms. The bonds and excluded volume these atoms ben parameterized analysis 83 protein structures determined at high resolution X-ray crystallography. the new NOE distance compared standard all-atom represntation determination crambin, eshistatin, G. Using representation, there a 30-fold decrease computer time needed generatin single structure, 20-fold taken produce an acceptable structure using representation. root mean square deviation between obtain si 1.5 1.7 Cα adequate describing “low-resolution” features such as general fold positions secondary more detailed refinement full © 1993 Wiley-Liss, Inc.
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