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Convergence of atomic charges with the size of the enzymatic environment

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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.
Keywords
EXTENDING HIRSHFELD-I, DENSITY-FUNCTIONAL THEORY, DYNAMICS SIMULATIONS, PERIODIC MATERIALS, ORGANIC-MOLECULES, PK(A) VALUES, FORCE-FIELD, PROTEINS, MOLECULAR WAVE FUNCTIONS, ELECTRONIC POPULATION ANALYSIS

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Citation

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Chicago
Vanpoucke, Danny, J Olah, F De Proft, Veronique Van Speybroeck, and G Roos. 2015. “Convergence of Atomic Charges with the Size of the Enzymatic Environment.” Journal of Chemical Information and Modeling 55 (3): 564–571.
APA
Vanpoucke, Danny, Olah, J., De Proft, F., Van Speybroeck, V., & Roos, G. (2015). Convergence of atomic charges with the size of the enzymatic environment. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 55(3), 564–571.
Vancouver
1.
Vanpoucke D, Olah J, De Proft F, Van Speybroeck V, Roos G. Convergence of atomic charges with the size of the enzymatic environment. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2015;55(3):564–71.
MLA
Vanpoucke, Danny, J Olah, F De Proft, et al. “Convergence of Atomic Charges with the Size of the Enzymatic Environment.” JOURNAL OF CHEMICAL INFORMATION AND MODELING 55.3 (2015): 564–571. Print.
@article{5944634,
  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.},
  author       = {Vanpoucke, Danny and Olah, J and De Proft, F and Van Speybroeck, Veronique and Roos, G},
  issn         = {1549-9596},
  journal      = {JOURNAL OF CHEMICAL INFORMATION AND MODELING},
  language     = {eng},
  number       = {3},
  pages        = {564--571},
  title        = {Convergence of atomic charges with the size of the enzymatic environment},
  url          = {http://dx.doi.org/10.1021/ci5006417},
  volume       = {55},
  year         = {2015},
}

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