Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method
Publication type: Journal Article
Publication date: 2019-08-28
scimago Q1
wos Q1
SJR: 1.482
CiteScore: 9.8
Impact factor: 5.5
ISSN: 15499618, 15499626
PubMed ID:
31461277
Physical and Theoretical Chemistry
Computer Science Applications
Abstract
Based on induced solvent charges, a new model of solvent screening is developed in the framework of the fragment molecular orbital combined with the polarizable continuum model. The developed model is applied to analyze interactions in a prototypical zwitterionic system, sodium chloride in water, and it is shown that the large underestimation of the interaction in the original solvent screening based on local charges is successfully corrected. The model is also applied to a complex of the Trp-cage (PDB: 1L2Y ) miniprotein with an anionic ligand, and the physical factors determined protein-ligand binding in solution are unraveled.
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Metrics
39
Total citations:
39
Citations from 2024:
18
(46.16%)
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MLA
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GOST
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Fedorov D. V. Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method // Journal of Chemical Theory and Computation. 2019. Vol. 15. No. 10. pp. 5404-5416.
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Fedorov D. V. Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method // Journal of Chemical Theory and Computation. 2019. Vol. 15. No. 10. pp. 5404-5416.
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RIS
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TY - JOUR
DO - 10.1021/acs.jctc.9b00715
UR - https://doi.org/10.1021/acs.jctc.9b00715
TI - Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method
T2 - Journal of Chemical Theory and Computation
AU - Fedorov, D. V.
PY - 2019
DA - 2019/08/28
PB - American Chemical Society (ACS)
SP - 5404-5416
IS - 10
VL - 15
PMID - 31461277
SN - 1549-9618
SN - 1549-9626
ER -
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BibTex (up to 50 authors)
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@article{2019_Fedorov,
author = {D. V. Fedorov},
title = {Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method},
journal = {Journal of Chemical Theory and Computation},
year = {2019},
volume = {15},
publisher = {American Chemical Society (ACS)},
month = {aug},
url = {https://doi.org/10.1021/acs.jctc.9b00715},
number = {10},
pages = {5404--5416},
doi = {10.1021/acs.jctc.9b00715}
}
Cite this
MLA
Copy
Fedorov, D. V.. “Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method.” Journal of Chemical Theory and Computation, vol. 15, no. 10, Aug. 2019, pp. 5404-5416. https://doi.org/10.1021/acs.jctc.9b00715.
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