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Carbocation charge as an interpretable descriptor for the catalytic activity of hydrolytic nanozymes.

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Title: Carbocation charge as an interpretable descriptor for the catalytic activity of hydrolytic nanozymes.
Authors: Chen, Zhen1 (AUTHOR), Zhang, Ziqi1 (AUTHOR), Yu, Yixin1 (AUTHOR), Guo, Yu1 (AUTHOR), Liu, Jing1 (AUTHOR) liuj955@qust.edu.cn, Zhu, Zhiling1,2 (AUTHOR) zlzhu@qust.edu.cn
Source: Journal of Colloid & Interface Science. Apr2025:Part 2, Vol. 683, p858-868. 11p.
Subject Terms: *HYDROPHOBIC surfaces, *LEWIS acidity, *AMINO acid residues, *CATALYTIC activity, *MOLECULAR dynamics
Abstract: [Display omitted] • A reactivity descriptor for catalyzing hydrolysis by materials is proposed. • The hydrolytic mechanism catalyzed by materials is investigated. • The reason for the selective catalysis of hydrolytic reactions by materials is elucidated. • The critical impact of d-band centers and surface Lewis acidity of materials on hydrolytic activity is revealed. A universal theory for predicting the catalytic activity of hydrolytic nanozymes has yet to be developed. Herein, by investigating the polarization and hydrolysis mechanisms of nanomaterials towards amide bonds, carbocation charge was identified as a key electronic descriptor for predicting catalytic activity in amide hydrolysis. Through machine learning correlation analysis and the Sure Independence Screening and Sparsifying Operator (SISSO) algorithm, this descriptor was interpreted to associate with the d-band center and Lewis acidity on the nanomaterial surface. On this basis, copper nanoparticles (Cu NPs) were discovered to exhibit significant hydrolytic activity. Further, peptidomic analysis and molecular dynamics simulations showed that Cu NPs demonstrated substrate selectivity. In the presence of water molecules, hydrophobic amino acid residues were driven towards the nanomaterial surface by hydrophobic groups of proteins, leading to the preferential hydrolysis of peptide bonds linked to these residues. This study provided a theoretic framework for predicting highly efficient hydrolytic nanozymes with broad potential applications. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Colloid & Interface Science is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Carbocation charge as an interpretable descriptor for the catalytic activity of hydrolytic nanozymes.
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  Data: <searchLink fieldCode="AR" term="%22Chen%2C+Zhen%22">Chen, Zhen</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Ziqi%22">Zhang, Ziqi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yu%2C+Yixin%22">Yu, Yixin</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Guo%2C+Yu%22">Guo, Yu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liu%2C+Jing%22">Liu, Jing</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> liuj955@qust.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Zhu%2C+Zhiling%22">Zhu, Zhiling</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> zlzhu@qust.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Colloid+%26+Interface+Science%22">Journal of Colloid & Interface Science</searchLink>. Apr2025:Part 2, Vol. 683, p858-868. 11p.
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  Data: *<searchLink fieldCode="DE" term="%22HYDROPHOBIC+surfaces%22">HYDROPHOBIC surfaces</searchLink><br />*<searchLink fieldCode="DE" term="%22LEWIS+acidity%22">LEWIS acidity</searchLink><br />*<searchLink fieldCode="DE" term="%22AMINO+acid+residues%22">AMINO acid residues</searchLink><br />*<searchLink fieldCode="DE" term="%22CATALYTIC+activity%22">CATALYTIC activity</searchLink><br />*<searchLink fieldCode="DE" term="%22MOLECULAR+dynamics%22">MOLECULAR dynamics</searchLink>
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  Label: Abstract
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  Data: [Display omitted] • A reactivity descriptor for catalyzing hydrolysis by materials is proposed. • The hydrolytic mechanism catalyzed by materials is investigated. • The reason for the selective catalysis of hydrolytic reactions by materials is elucidated. • The critical impact of d-band centers and surface Lewis acidity of materials on hydrolytic activity is revealed. A universal theory for predicting the catalytic activity of hydrolytic nanozymes has yet to be developed. Herein, by investigating the polarization and hydrolysis mechanisms of nanomaterials towards amide bonds, carbocation charge was identified as a key electronic descriptor for predicting catalytic activity in amide hydrolysis. Through machine learning correlation analysis and the Sure Independence Screening and Sparsifying Operator (SISSO) algorithm, this descriptor was interpreted to associate with the d-band center and Lewis acidity on the nanomaterial surface. On this basis, copper nanoparticles (Cu NPs) were discovered to exhibit significant hydrolytic activity. Further, peptidomic analysis and molecular dynamics simulations showed that Cu NPs demonstrated substrate selectivity. In the presence of water molecules, hydrophobic amino acid residues were driven towards the nanomaterial surface by hydrophobic groups of proteins, leading to the preferential hydrolysis of peptide bonds linked to these residues. This study provided a theoretic framework for predicting highly efficient hydrolytic nanozymes with broad potential applications. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Journal of Colloid & Interface Science is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1016/j.jcis.2024.12.191
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      – Code: eng
        Text: English
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        PageCount: 11
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        Type: general
      – SubjectFull: LEWIS acidity
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      – SubjectFull: AMINO acid residues
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      – SubjectFull: CATALYTIC activity
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      – SubjectFull: MOLECULAR dynamics
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      – TitleFull: Carbocation charge as an interpretable descriptor for the catalytic activity of hydrolytic nanozymes.
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            NameFull: Chen, Zhen
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              M: 04
              Text: Apr2025:Part 2
              Type: published
              Y: 2025
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