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Reaction‐Pathway Selection in the Structural Dynamics of a Heme Protein
Author(s) -
Nienhaus Karin,
Lutz Stephan,
Meuwly Markus,
Nienhaus G. Ulrich
Publication year - 2013
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201203558
Subject(s) - neuroglobin , heme , molecular dynamics , chemistry , selection (genetic algorithm) , mutant , biophysics , mechanism (biology) , protein dynamics , computational biology , reaction coordinate , computational chemistry , biology , biochemistry , hemoglobin , computer science , globin , physics , enzyme , gene , quantum mechanics , artificial intelligence
Choose your way : A reaction‐pathway selection mechanism in neuroglobin has been elucidated by studying the wild‐type (wt) protein and residue 109 mutants. By combining molecular‐dynamics simulations and kinetic experiments, the structural changes accompanying the ligand‐binding reaction and their functional implications have been resolved (see scheme).