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A Potential Antitumor Drug (Arginine Deiminase) Reengineered for Efficient Operation under Physiological Conditions
Arginine deiminase (ADI, EC 3.5.3.6) is a potential antitumor drug for the treatment of arginine‐auxotrophic tumors such as hepatocellular carcinomas (HCCs) and melanomas, and studies on humanExpand
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MAP(2.0)3D: a sequence/structure based server for protein engineering.
The Mutagenesis Assistant Program (MAP) is a web-based tool to provide statistical analyses of the mutational biases of directed evolution experiments on amino acid substitution patterns. MAPExpand
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Computer-Aided Protein Directed Evolution: a Review of Web Servers, Databases and other Computational Tools for Protein Engineering
TLDR
The combination of computational and directed evolution methods has proven a winning strategy for protein engineering. Expand
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In Silico Studies of Small Molecule Interactions with Enzymes Reveal Aspects of Catalytic Function
Small molecules, such as solvent, substrate, and cofactor molecules, are key players in enzyme catalysis. Computational methods are powerful tools for exploring the dynamics and thermodynamics ofExpand
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Progress in Our Understanding of 19F Chemical Shifts
Abstract Fluorine NMR spectroscopy has diverse applications, including characterization of chemical reaction mechanisms, protein structure–function studies, and solid-state NMR characterization ofExpand
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Insight into the redox partner interaction mechanism in cytochrome P450BM-3 using molecular dynamics simulations.
Flavocytochrome P450BM-3 is a soluble bacterial reductase composed of two flavin (FAD/FMN) and one HEME domains. In this article, we have performed molecular dynamics simulations on both the isolatedExpand
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Conformational Dynamics of the FMN-Binding Reductase Domain of Monooxygenase P450BM-3.
In the cytochrome P450BM-3, the flavin mononucleotide (FMN) binding domain is an intermediate electron donor between the flavin adenine dinucleotide (FAD) binding domain and the HEME domain.Expand
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Unraveling Binding Effects of Cobalt(II) Sepulchrate with the Monooxygenase P450 BM-3 Heme Domain Using Molecular Dynamics Simulations.
One of the major limitations to exploit enzymes in industrial processes is their dependence on expensive reduction equivalents like NADPH to drive their catalytic cycle. Soluble electron-transferExpand
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Molecular Modeling of Cetylpyridinium Bromide, a Cationic Surfactant, in Solutions and Micelle.
Cationic surfactants are widely used in biological and industrial processes. Notably, surfactants with pyridinium salts, such as cetylpyridinium bromide (CPB), have diverse applications. TheExpand
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To keep or not to keep? the question of crystallographic waters for enzyme simulations in organic solvent
Abstract The use of enzymes in non-aqueous solvents expands the use of biocatalysts to hydrophobic substrates, with the ability to tune selectivity of reactions through solvent selection. Non-aqueousExpand
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