Convergence of atomic charges with the size of the enzymatic environment
- Author
- Danny Vanpoucke (UGent) , J Olah, F De Proft, Veronique Van Speybroeck (UGent) and G Roos
- Organization
- 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
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-5944634
- MLA
- Vanpoucke, Danny, et al. “Convergence of Atomic Charges with the Size of the Enzymatic Environment.” JOURNAL OF CHEMICAL INFORMATION AND MODELING, vol. 55, no. 3, 2015, pp. 564–71, doi:10.1021/ci5006417.
- APA
- Vanpoucke, D., 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. https://doi.org/10.1021/ci5006417
- Chicago author-date
- 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): 564–71. https://doi.org/10.1021/ci5006417.
- Chicago author-date (all authors)
- 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. doi:10.1021/ci5006417.
- 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.
- IEEE
- [1]D. Vanpoucke, J. Olah, F. De Proft, V. Van Speybroeck, and G. Roos, “Convergence of atomic charges with the size of the enzymatic environment,” JOURNAL OF CHEMICAL INFORMATION AND MODELING, vol. 55, no. 3, pp. 564–571, 2015.
@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}}, 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}}, language = {{eng}}, number = {{3}}, pages = {{564--571}}, title = {{Convergence of atomic charges with the size of the enzymatic environment}}, url = {{http://doi.org/10.1021/ci5006417}}, volume = {{55}}, year = {{2015}}, }
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