Citation: Yu LUO, Xu Liang JIANG, Lu Hua LAI, Chun Xu QU, Xiao Jie XU, You Qi TANG. MODELLING THE POLYALANINE BACKBONE STARTING FROM ALPHA-CARBON GUIDE POSITIONS[J]. Chinese Chemical Letters, ;1990, 1(1): 87-90. shu

MODELLING THE POLYALANINE BACKBONE STARTING FROM ALPHA-CARBON GUIDE POSITIONS

Institute of Physical Chemistry Peking University Beijing 100871

Received Date: 25 December 1989

An automatic procedure for building a protein polyalanine backbone from guiding alpha-carbon positions is presented here, which is different from a previously developed'spare parts'approach (Jones and Thirup, 1986;Claessens et al., 1989).In our procedure, the geometric restraint of angle N-CA-C is used to generate a list of polypeptide chains, and several filters are used later to select the best conformer.The most important filter is based upon the Ramachandran scatter plot of mainchain dihedral angles PHI and PSI.Results for all test cases aresatisfactory, with more than 95% of peptide planes correctly reconstructed and the overall root-mean-square deviation less than 0.5 angstrom compared with the refined X-ray coordinates.
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