AIMC Topic: Amino Acid Sequence

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Results of the Protein Engineering Tournament: An Open Science Benchmark for Protein Modeling and Design.

Proteins
The grand challenge of protein engineering is the development of computational models to characterize and generate protein sequences for arbitrary functions. Progress is limited by lack of (1) benchmarking opportunities, (2) large protein function da...

An effective statistical moment-based feature extraction technique to identify the phosphoglycerylation sites from protein sequences.

Journal of molecular graphics & modelling
A kind of covalent modification known as post-translational modification (PTM) happens following the biosynthesis process, which is important in cell biology research. A reversible PTM called Lysine phosphoglycerylation alters glycolytic enzyme activ...

Virtual screening of umami peptides during sufu ripening based on machine learning and molecular docking to umami receptor T1R1/T1R3.

Food chemistry
Umami peptides might significantly contribute to the taste of sufu. However, the inefficiencies of traditional identification methods had great limitations. This study explored a new approach for umami peptides characterization in sufu. Combining pep...

Virtual Hydrolysis-Based Screening of Wheat-Derived DPP-IV Inhibitory Peptides: A Mechanistic Analysis Integrating Cell Experiments and Molecular Dynamics Simulations.

Journal of agricultural and food chemistry
Dipeptidyl peptidase-IV (DPP-IV) inhibitors play a critical role in the treatment of diabetes and metabolic diseases. This study combines computational simulations with experimental validation to identify peptides with potential DPP-IV inhibitory act...

PEGASUS: Prediction of MD-derived protein flexibility from sequence.

Protein science : a publication of the Protein Society
Protein flexibility is essential to its biological function. However, experimental methods for its assessment, such as X-ray crystallography and nuclear magnetic resonance spectroscopy, are often limited by experimental variability and high cost, lea...

Screening and preliminary analysis of antimicrobial peptide genes in Octopussinensis.

Fish & shellfish immunology
Antimicrobial peptides (AMPs) are small molecular peptides that widely exist in organisms to resist external microbial invasion and play a crucial role in the host's immune defense system. Owing to their functions of efficient broad-spectrum killing ...

SHARK: web server for alignment-free homology assessment for intrinsically disordered and unalignable protein regions.

Nucleic acids research
Whereas alignment has been fundamental to sequence-based assessments of protein homology, it is ineffective for intrinsically disordered regions (IDRs) due to their lowered sequence conservation and unique sequence properties. Here, we present a web ...

StructMAn 2.0 Web: a web server for structural annotation of protein sequences and mutations.

Nucleic acids research
StructMAn is a method for protein structural annotation. It describes each position of a protein sequence or specific variants in it in terms of their importance for the three-dimensional (3D) structure of the protein and its interactions with other ...

Prediction of Specificity of α-Conotoxins to Subtypes of Human Nicotinic Acetylcholine Receptors with Semi-supervised Machine Learning.

ACS chemical neuroscience
Conotoxins are a family of highly toxic neurotoxins composed of cysteine-rich peptides produced by marine cone snails. The most lethal cone snail species to humans is with fatality rates of up to ∼65% from a single sting, which is caused mostly by t...

PLPTP: A Motif-based Interpretable Deep Learning Framework Based on Protein Language Models for Peptide Toxicity Prediction.

Journal of molecular biology
Peptide toxicity prediction holds significant importance in drug development and biotechnology, as accurately identifying toxic peptide sequences is crucial for designing safer peptide-based drugs. This study proposes a deep learning-based model for ...