Zhongyu Mou
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View article: Quantitative Structure–Activity Relationship Models to Predict Cardiac Adverse Effects
Quantitative Structure–Activity Relationship Models to Predict Cardiac Adverse Effects Open
Drug-induced cardiotoxicity represents one of the most common causes of attrition of drug candidates in preclinical and clinical development. For this reason, the evaluation of cardiac toxicity is essential during drug development and regu…
View article: Machine learning reveals the critical interactions for SARS-CoV-2 spike protein binding to ACE2
Machine learning reveals the critical interactions for SARS-CoV-2 spike protein binding to ACE2 Open
View article: The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome
The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome Open
Background Biogenic histamine plays an important role in immune response, neurotransmission, and allergic response. Although endogenous histamine production has been extensively studied, the contributions of histamine produced by the human…
View article: Pretreatment with Sodium Methyl Mercaptide Increases Carbohydrate Yield during Kraft Pulping
Pretreatment with Sodium Methyl Mercaptide Increases Carbohydrate Yield during Kraft Pulping Open
Kraft pulping is the predominant technology in the pulp and paper industry for removing lignin from wood carbohydrates to produce paper, board, packaging, tissue, and specialty cellulose. However, the kraft process is energy intensive and …
View article: Mechanistic Investigation of Dimethylmercury Formation Mediated by a Sulfide Mineral Surface
Mechanistic Investigation of Dimethylmercury Formation Mediated by a Sulfide Mineral Surface Open
Mercury (Hg) pollution is a global environmental problem. The abiotic formation of dimethylmercury (DMeHg) from monomethylmercury (MMeHg) may account for a large portion of DMeHg in oceans. Previous experimental work has shown that abiotic…
View article: Machine Learning Reveals the Critical Interactions for SARS-CoV-2 Spike Protein Binding to ACE2
Machine Learning Reveals the Critical Interactions for SARS-CoV-2 Spike Protein Binding to ACE2 Open
SARS-CoV and SARS-CoV-2 bind to the human ACE2 receptor in practically identical conformations, although several residues of the receptor-binding domain (RBD) differ between them. Herein, we have used molecular dynamics (MD) simulations, m…
View article: Front Cover: Origin of the Isomer Stability of Polymethylated DOTA Chelates Complexed with Ln<sup>3+</sup> Ions (Eur. J. Inorg. Chem. 15/2021)
Front Cover: Origin of the Isomer Stability of Polymethylated DOTA Chelates Complexed with Ln<sup>3+</sup> Ions (Eur. J. Inorg. Chem. 15/2021) Open
The Front Cover shows the isomers of the polymethylated 4S-4S (5) and 4S-4R (6)-M4DOTMA complexed with Lu ions. Each of the pendant arms forms a propeller-like blade that rotates either in a clockwise (SAP) or counterclockwise (TSAP) direc…
View article: Origin of the Isomer Stability of Polymethylated DOTA Chelates Complexed with Ln<sup>3+</sup> Ions
Origin of the Isomer Stability of Polymethylated DOTA Chelates Complexed with Ln<sup>3+</sup> Ions Open
DOTA (1,4,7,10‐tetraazacyclododecane‐1,4,7,10‐tetraacetic acid)‐based chelates that give only a single isomer in solution when complexed with lanthanide (Ln 3+ ) ions is of value for studying protein dynamics and interactions via NMR. Here…
View article: Additional file 1 of The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome
Additional file 1 of The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome Open
Additional file 1 Table S1. Putative histamine-secreting bacteria (HSB) species identified in GTDB. (XLSX 53 kb)
View article: Additional file 3 of The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome
Additional file 3 of The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome Open
Additional file 3 Table S3. Putative histamine-secreting bacteria (HSB) species identified in UHGG. (XLSX 28 kb)
View article: Additional file 5 of The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome
Additional file 5 of The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome Open
Additional file 5 Table S5. One-tailed two-proportion Z tests for enriched HSB of UHGG in IBD and CRC studies. This table corresponds to the enriched proportion in Fig. 3of the main text. (XLSX 11 kb)
View article: Additional file 2 of The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome
Additional file 2 of The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome Open
Additional file 2 Table S2. Experimentally putative verified histamine-secreting bacteria (HSB) species. (XLSX 18 kb)
View article: Additional file 4 of The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome
Additional file 4 of The taxonomic distribution of histamine-secreting bacteria in the human gut microbiome Open
Additional file 4 Table S4. Enriched HSB of UHGG in IBD studies. This table corresponds to the species in Fig. 3of the main text. (XLSX 13 kb)
View article: Machine learning‐based prediction of enzyme substrate scope: Application to bacterial nitrilases
Machine learning‐based prediction of enzyme substrate scope: Application to bacterial nitrilases Open
Predicting the range of substrates accepted by an enzyme from its amino acid sequence is challenging. Although sequence‐ and structure‐based annotation approaches are often accurate for predicting broad categories of substrate specificity,…
View article: Molecular Modeling to Increase Kraft Pulp Yield
Molecular Modeling to Increase Kraft Pulp Yield Open
Kraft pulping is an important component of the pulp and paper industry and is the predominant technology for removing lignin from wood carbohydrates. However, kraft pulping is energy-intensive, expensive, and is limited by the degradation …
View article: Machine Learning-based Prediction of Enzyme Substrate Scope: Application to Bacterial Nitrilases
Machine Learning-based Prediction of Enzyme Substrate Scope: Application to Bacterial Nitrilases Open
Predicting the range of substrates accepted by an enzyme from its amino acid sequence is challenging. Although sequence- and structure-based annotation approaches are often accurate for predicting broad categories of substrate specificity,…
View article: Co(salen)-Catalyzed Oxidation of Lignin Models to Form Benzoquinones and Benzaldehydes: A Computational and Experimental Study
Co(salen)-Catalyzed Oxidation of Lignin Models to Form Benzoquinones and Benzaldehydes: A Computational and Experimental Study Open
Lignin is a highly abundant polyphenolic polymer that imparts mechanical strength to plant biomass. Transition-metal complexes can catalyze lignin oxidation to produce value-added products, but low catalytic efficiency has hampered their u…
View article: Multicentric two-electron covalent bonding (pancake bonding) between semiquinone radicals determines bulk properties
Multicentric two-electron covalent bonding (pancake bonding) between semiquinone radicals determines bulk properties Open
Multicentric two-electron covalent bonding (pancake bonding
View article: Pancake Bonding in π‐Stacked Trimers in a Salt of Tetrachloroquinone Anion
Pancake Bonding in π‐Stacked Trimers in a Salt of Tetrachloroquinone Anion Open
The crystal structure of [4‐damp]) 2 [Cl 4 Q] 3 (4‐damp=4‐dimethylamino‐ N ‐methylpyridinium, Cl 4 Q=tetrachloroquinone) salt is built up from slipped columnar stacks of quinoid rings composed of closely bound trimers with the intra‐trimer…
View article: Cethrene: The Chameleon of Woodward–Hoffmann Rules
Cethrene: The Chameleon of Woodward–Hoffmann Rules Open
We demonstrate that the electrocyclic (EC) ring-closure of cethrene in solution proceeds in a conrotatory mode both thermally and photochemically. The facile photochemical EC process promises that cethrene can serve as an efficient chiropt…
View article: CCDC 1823439: Experimental Crystal Structure Determination
CCDC 1823439: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1584119: Experimental Crystal Structure Determination
CCDC 1584119: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1584118: Experimental Crystal Structure Determination
CCDC 1584118: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1584117: Experimental Crystal Structure Determination
CCDC 1584117: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1584115: Experimental Crystal Structure Determination
CCDC 1584115: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1584121: Experimental Crystal Structure Determination
CCDC 1584121: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Probing semiconductivity in crystals of stable semiquinone radicals: organic salts of 5,6-dichloro-2,3-dicyanosemiquinone (DDQ) radical anions
Probing semiconductivity in crystals of stable semiquinone radicals: organic salts of 5,6-dichloro-2,3-dicyanosemiquinone (DDQ) radical anions Open
The structural parameters and semiconductivity of crystals with stacked 5,6-dichloro-2,3-dicyanosemiquinone (DDQ) radicals were studied for a series of nine salts of DDQ with substituted N-ethyl- and N-methylpyridinium cations.
View article: CCDC 1821305: Experimental Crystal Structure Determination
CCDC 1821305: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1584122: Experimental Crystal Structure Determination
CCDC 1584122: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1584123: Experimental Crystal Structure Determination
CCDC 1584123: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …