title: Convergence of atomic charges with the size of the enzymatic environment.
abstract: Atomic charges are a key concept to give more insight into the electronic structure and chemical reactivity. The Hirshfeld-I partitioning scheme applied to the model protein human 2-cysteine peroxiredoxin thioredoxin peroxidase B is used to investigate how large a protein fragment needs to be in order to achieve convergence of the atomic charge of both neutral and negatively charged residues. Convergence in atomic charges is rapidly reached for neutral residues, but not for negatively charged ones. This study pinpoints difficulties on the road toward accurate modeling of negatively charged residues of large biomolecular systems in a multiscale approach.
authors: †Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052 Zwijnaarde, Belgium.
authors: Danny E P
authors: DE
authors: Vanpoucke
authors: ‡Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szent Gellért tér 4, 1111 Budapest, Hungary.
authors: Julianna
authors: J
authors: Oláh
authors: §Department of General Chemistry, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussels, Belgium.
authors: Frank
authors: F
authors: De Proft
authors: †Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052 Zwijnaarde, Belgium.
authors: Veronique
authors: V
authors: Van Speybroeck
authors: §Department of General Chemistry, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussels, Belgium.|∥Department of Structural Biology of the VIB and Structural Biology Brussels, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussels, Belgium.
authors: Goedele
authors: G
authors: Roos
mesh_terms: D003545:Cysteine / Q000737:chemistry; D006801:Humans; D008958:Models, Molecular; D009195:Peroxidase / Q000737:chemistry* / Q000378:metabolism; D054464:Peroxiredoxins / Q000737:chemistry*; D011487:Protein Conformation
chemical_list: C086065:PRDX2 protein, human; D054464:Peroxiredoxins; D009195:Peroxidase; D003545:Cysteine