Author(s)
Marco Zaccaria
Published 3 Projects
Microbiology Introduction Biophysics Rational Enzyme Design Quantitative Biology
William Dawson
Published 2 Projects
Introduction Biophysics Rational Enzyme Design Quantitative Biology Electronic Structure Calculations
Massimo Reverberi
Published 4 Projects
Microbiology Pathology Introduction Biophysics Rational Enzyme Design
Marek Domin
Published 2 Projects
Introduction Biophysics Rational Enzyme Design Quantitative Biology Electronic Structure Calculations
Luca Dellafiora
Published 2 Projects
Introduction Biophysics Rational Enzyme Design Quantitative Biology Electronic Structure Calculations
Takahito Nakajima
Published 2 Projects
Introduction Biophysics Rational Enzyme Design Quantitative Biology Electronic Structure Calculations
Luigi Genovese
Published 2 Projects
Introduction Biophysics Rational Enzyme Design Quantitative Biology Electronic Structure Calculations
Babak Momeni
Published 3 Projects
Microbiology Introduction Biophysics Rational Enzyme Design Quantitative Biology
Content
Video Abstract (AI generated) (01:11) Paper PreprintWe demonstrate a path towards full Quantum Mechanics (QM) characterization of enzymatic activity. As a case-study, we investigate the detoxification of aflatoxin, a carcinogenic food contaminant, by laccase, a versatile oxidase capable of--but not efficient for--degrading aflatoxin. We use a combination of quantitative experimentation and QM modeling to show that low enzymatic steric affinity for aflatoxin is the main bottleneck, rather that the oxidative activity of laccase. To identify the structural elements responsible for low reaction rates, we perform a density functional theory (DFT) based modeling of both the substrate and the enzyme in a full QM simulation of more than 7,000 atoms. Thanks to our approach we point to amino acid residues that determine the affinity of laccase for aflatoxin. We show that these residues are substrate-dependent, making a full QM approach necessary for enzyme optimization. Altogether, we establish a roadmap for rational enzyme engineering applicable beyond our case study.
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Massimo Reverberi. (2021, Nov 1).Mechanistic Insight from Full Quantum Mechanical Modeling: Laccase as a Detoxifier of Aflatoxins[Video]. Scitok. https://scitok.com/project/p/91363c0b
Zaccaria Marco. "Mechanistic Insight from Full Quantum Mechanical Modeling: Laccase as a Detoxifier of Aflatoxins" Scitok, uploaded by Reverberi Massimo, 1 Nov, 2021, https://scitok.com/project/p91363c0b
Massimo Reverberi. "Mechanistic Insight from Full Quantum Mechanical Modeling: Laccase as a Detoxifier of Aflatoxins" Scitok. (Nov 1, 2021). https://scitok.com/project/p/91363c0b
Massimo Reverberi (Nov 1, 2021). Mechanistic Insight from Full Quantum Mechanical Modeling: Laccase as a Detoxifier of Aflatoxins Scitok. https://scitok.com/project/p/91363c0b
Massimo Reverberi. Mechanistic Insight from Full Quantum Mechanical Modeling: Laccase as a Detoxifier of Aflatoxins[video]. 2021 Nov 1. https://scitok.com/project/p/91363c0b
@online{al2006link, title={ Mechanistic Insight from Full Quantum Mechanical Modeling: Laccase as a Detoxifier of Aflatoxins }, author={ Reverberi, Massimo }, organization={Scitok}, month={ Nov }, day={ 1 }, year={ 2021 }, url = {https://scitok.com/project/p/91363c0b}, }