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Multifaceted computational modeling in glycoscience
Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
Combining machine learning with structure-based protein design to predict and engineer post-translational modifications of proteins
Post-translational modifications (PTMs) of proteins play a vital role in their function and
stability. These modifications influence protein folding, signaling, protein-protein …
stability. These modifications influence protein folding, signaling, protein-protein …
Computational toolbox for the analysis of protein–glycan interactions
Protein–glycan interactions play pivotal roles in numerous biological processes, ranging
from cellular recognition to immune response modulation. Understanding the intricate …
from cellular recognition to immune response modulation. Understanding the intricate …
Structure-based neural network protein–carbohydrate interaction predictions at the residue level
Carbohydrates dynamically and transiently interact with proteins for cell–cell recognition,
cellular differentiation, immune response, and many other cellular processes. Despite the …
cellular differentiation, immune response, and many other cellular processes. Despite the …
Adeno‐associated virus serotype 2 capsid variants for improved liver‐directed gene therapy
Conclusions: In conclusion, MLIV. K and MLIV. A are AAV peptide display variants selected
in immunocompetent mice with improved hepatocyte tropism and transduction efficiency …
in immunocompetent mice with improved hepatocyte tropism and transduction efficiency …
Growing Glycans in Rosetta: Accurate de novo glycan modeling, density fitting, and rational sequon design
Carbohydrates and glycoproteins modulate key biological functions. However, experimental
structure determination of sugar polymers is notoriously difficult. Computational approaches …
structure determination of sugar polymers is notoriously difficult. Computational approaches …
Iterative Knowledge-Based Scoring Function for Protein–Ligand Interactions by Considering Binding Affinity Information
Scoring functions for protein–ligand interactions play a critical role in structure-based drug
design. Owing to the good balance between general applicability and computational …
design. Owing to the good balance between general applicability and computational …
Modeling Protein–Glycan Interactions with HADDOCK
The term glycan refers to a broad category of molecules composed of monosaccharide units
linked to each other in a variety of ways, whose structural diversity is related to different …
linked to each other in a variety of ways, whose structural diversity is related to different …
In vitro and in silico study of new biscoumarin glycosides from Paramignya trimera against Angiotensin-converting enzyme 2 (ACE-2) for preventing SARS-CoV-2 …
In Vietnam, the stems and roots of the Rutaceous plant Paramignya trimera (Oliv.) Burkill
(known locally as “Xáo tam phân”) are widely used to treat liver diseases such as viral …
(known locally as “Xáo tam phân”) are widely used to treat liver diseases such as viral …
Ensuring scientific reproducibility in bio-macromolecular modeling via extensive, automated benchmarks
Each year vast international resources are wasted on irreproducible research. The scientific
community has been slow to adopt standard software engineering practices, despite the …
community has been slow to adopt standard software engineering practices, despite the …