AIMC Topic: Models, Molecular

Clear Filters Showing 201 to 210 of 759 articles

Folding the human proteome using BioNeMo: A fused dataset of structural models for machine learning purposes.

Scientific data Jun 6, 2024
Human proteins are crucial players in both health and disease. Understanding their molecular landscape is a central topic in biological research. Here, we present an extensive dataset of predicted protein structures for 42,042 distinct human proteins...
Protein Folding Proteome Databases, Protein Models, Molecular Protein Conformation Humans Machine Learning
View on PubMed DOI

RhoMax: Computational Prediction of Rhodopsin Absorption Maxima Using Geometric Deep Learning.

Journal of chemical information and modeling Jun 3, 2024
Microbial rhodopsins (MRs) are a diverse and abundant family of photoactive membrane proteins that serve as model systems for biophysical techniques. Optogenetics utilizes genetic engineering to insert specialized proteins into specific neurons or br...
Models, Molecular Amino Acid Sequence Deep Learning Protein Conformation Rhodopsin Optogenetics Rhodopsins, Microbial
View on PubMed DOI

Equivariant score-based generative diffusion framework for 3D molecules.

BMC bioinformatics May 30, 2024
BACKGROUND: Molecular biology is crucial for drug discovery, protein design, and human health. Due to the vastness of the drug-like chemical space, depending on biomedical experts to manually design molecules is exceedingly expensive. Utilizing gener...
Computational Biology Models, Molecular Algorithms Drug Discovery Drug Design Deep Learning
View on PubMed DOI

Machine Learning-Enhanced Quantum Chemistry-Assisted Refinement of the Active Site Structure of Metalloproteins.

Inorganic chemistry May 28, 2024
Understanding the fine structural details of inhibitor binding at the active site of metalloenzymes can have a profound impact on the rational drug design targeted to this broad class of biomolecules. Structural techniques such as NMR, cryo-EM, and X...
Catalytic Domain Humans Matrix Metalloproteinase 12 Machine Learning Models, Molecular Quantum Theory Metalloproteins
View on PubMed DOI

Structure-aware machine learning strategies for antimicrobial peptide discovery.

Scientific reports May 25, 2024
Machine learning models are revolutionizing our approaches to discovering and designing bioactive peptides. These models often need protein structure awareness, as they heavily rely on sequential data. The models excel at identifying sequences of a p...
Drug Discovery Antimicrobial Peptides Models, Molecular Machine Learning Protein Conformation, alpha-Helical
View on PubMed DOI

Integrative modeling meets deep learning: Recent advances in modeling protein assemblies.

Current opinion in structural biology May 24, 2024
Recent progress in protein structure prediction based on deep learning revolutionized the field of Structural Biology. Beyond single proteins, it also enabled high-throughput prediction of structures of protein-protein interactions. Despite the succe...
Protein Binding Computational Biology Proteins Models, Molecular Humans Deep Learning Protein Conformation
View on PubMed DOI

Transferable deep generative modeling of intrinsically disordered protein conformations.

PLoS computational biology May 23, 2024
Intrinsically disordered proteins have dynamic structures through which they play key biological roles. The elucidation of their conformational ensembles is a challenging problem requiring an integrated use of computational and experimental methods. ...
Intrinsically Disordered Proteins Protein Conformation Deep Learning Machine Learning Computational Biology Neural Networks, Computer Databases, Protein Algorithms Models, Molecular
View on PubMed DOI

Coordinate-Free and Low-Order Scaling Machine Learning Model for Atomic Partial Charge Prediction for Any Size of Molecules.

Journal of chemical information and modeling May 17, 2024
The atomic partial charge is of great importance in many fields, such as chemistry and drug-target recognition. However, conventional quantum-based computing of atomic charges is relatively slow, limiting further applications of atomic charge analysi...
Models, Molecular Static Electricity Neural Networks, Computer Machine Learning
View on PubMed DOI

Structures, dynamics, complexes, and functions: From classic computation to artificial intelligence.

Current opinion in structural biology May 13, 2024
Computational approaches can provide highly detailed insight into the molecular recognition processes that underlie drug binding, the assembly of protein complexes, and the regulation of biological functional processes. Classical simulation methods c...
Models, Molecular Molecular Dynamics Simulation Computational Biology Proteins Humans Artificial Intelligence
View on PubMed DOI

Predicting Antimicrobial Peptides Using ESMFold-Predicted Structures and ESM-2-Based Amino Acid Features with Graph Deep Learning.

Journal of chemical information and modeling May 13, 2024
Currently, antimicrobial resistance constitutes a serious threat to human health. Drugs based on antimicrobial peptides (AMPs) constitute one of the alternatives to address it. Shallow and deep learning (DL)-based models have mainly been built from a...
Amino Acids Amino Acid Sequence Deep Learning Models, Molecular Protein Conformation Antimicrobial Peptides
View on PubMed DOI
Popular Topics
Recent Journals