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Monte Carlo simulations for the study of hemoglobin‐fragment conformations
Author(s) -
Chen R. S.
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100406
Subject(s) - hemoglobin , fragment (logic) , monte carlo method , chemistry , hemoglobin variants , pentapeptide repeat , crystallography , biochemistry , peptide , mathematics , statistics , algorithm
Monte Carlo simulations have been performed to study the conformations of the pentapeptide fragments of normal adult (Thr‐Pro‐Glu‐Glu‐Lys) and sickle‐like anemia hemoglobin (Thr‐Pro‐Val‐Glu‐Lys). The results show that the energy optimized conformation of normal adult hemoglobin‐fragment agrees with the X‐ray experiment and the theoretically determined conformation of the sickle‐like anemia hemoglobin‐fragment is identical with the conformation of the normal adult hemoglobin‐fragment.