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Investigations of membrane protein interactions in cells using fluorescence microscopy
Investigations of membrane protein interactions in cells using fluorescence microscopy
Membrane proteins are abundant in eukaryotic cells, comprising an estimated 30% of all genes [1]. They are key to many cel...
Apprehensions and emerging solutions in ML-based protein structure prediction
Apprehensions and emerging solutions in ML-based protein structure prediction
The three-dimensional structure of proteins determines their function in vital biological processes. Thus, when the struct...
How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms
How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms
Molecular simulations are an essential asset in the first steps of drug design campaigns. However, the requirement of high...
Emerging structure-based computational methods to screen the exploding accessible chemical space
Emerging structure-based computational methods to screen the exploding accessible chemical space
Cookies are used by this site. Cookie SettingsAll content on this site: Copyright © 2024 Elsevier B.V., its licensors, an...
Emerging strategies for prospective discovery of molecular glue degraders
Emerging strategies for prospective discovery of molecular glue degraders
Targeted protein degradation is evolving into a key modality in drug discovery. Harnessing the endogenous protein degradat...
CHARMM GUI Membrane Builder for oxidized phospholipid membrane modeling and simulation
CHARMM GUI Membrane Builder for oxidized phospholipid membrane modeling and simulation
Tissue injury and cell death lead to inflammation and the production of reactive oxygen species (ROS) that cause oxidative...
Editorial overview: Molecular determinants, mechanisms, and state-of-the-art approaches in allostery
Editorial overview: Molecular determinants, mechanisms, and state-of-the-art approaches in allostery
Igor N. Berezovsky is a Senior Principal Scientist at the Bioinformatics Institute (A∗STAR, Singapore) and Adjunct Associa...
Conformational changes of ribosomes during translation elongation resolved by molecular dynamics simulations
Conformational changes of ribosomes during translation elongation resolved by molecular dynamics simulations
Exascale computing provides access to unprecedented computational resources and it is worth considering the beneficial con...
Covalent fragment-based drug discovery for target tractability
Covalent fragment-based drug discovery for target tractability
An important consideration in drug discovery is the prioritization of tractable protein targets that are not only amenable...
Metamorphic proteins and how to find them
Metamorphic proteins and how to find them
In the last two decades, our existing notion that most foldable proteins have a unique native state has been challenged by...
Structural biology in the age of X-ray free-electron lasers and exascale computing
Structural biology in the age of X-ray free-electron lasers and exascale computing
Notice: This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of ...
Chromatin compaction by Polycomb group proteins revisited
Chromatin compaction by Polycomb group proteins revisited
The chromatin compaction activity of Polycomb group proteins has traditionally been considered essential for transcription...
Modern approaches to improving phase contrast electron microscopy
Modern approaches to improving phase contrast electron microscopy
Volume 86, June 2024, 102805Author links open overlay panel, , , , Highlights•Phase plates improve image contrast in phase...
Recent advances in data collection for Cryo-EM methods
Recent advances in data collection for Cryo-EM methods
Cookies are used by this site. Cookie SettingsAll content on this site: Copyright © 2024 Elsevier B.V., its licensors, an...
Dynamics, allostery, and stabilities of whole virus particles by amide hydrogen/deuterium exchange mass spectrometry (HDXMS)
Dynamics, allostery, and stabilities of whole virus particles by amide hydrogen/deuterium exchange mass spectrometry (HDXMS)
Volume 86, June 2024, 102787Author links open overlay panel, , Highlights•Viruses are metastable macromolecular assemblies...
A comprehensive survey on protein-ligand binding site prediction
A comprehensive survey on protein-ligand binding site prediction
Protein-ligand interactions are essential for various cellular processes, including cellular components, cell signal trans...
Navigating the complexities of multi-domain protein folding
Navigating the complexities of multi-domain protein folding
Proteome complexity has expanded tremendously over evolutionary time, enabling biological diversification. Much of this co...
NMR tools to detect protein allostery
NMR tools to detect protein allostery
Allostery is a fundamental mechanism of cellular homeostasis by intra-protein communication between distinct functional si...
Editorial overview: Folding and Binding (2024)
Editorial overview: Folding and Binding (2024)
Jane Dyson is a Professor at The Scripps Research Institute. Her research interests are in the conformation of peptides, p...
Deep learning in modeling protein complex structures: From contact prediction to end-to-end approaches
Deep learning in modeling protein complex structures: From contact prediction to end-to-end approaches
Protein–protein interactions (PPI) play crucial roles in many biological processes in cells. Therefore, determining the st...
Helical reconstruction, again
Helical reconstruction, again
Volume 85, April 2024, 102788Author links open overlay panelAbstractMany protein and nucleoprotein complexes exist as heli...
Post-COVID highlights: Challenges and solutions of artificial intelligence techniques for swift identification of COVID-19
Post-COVID highlights: Challenges and solutions of artificial intelligence techniques for swift identification of COVID-19
Since the onset of the COVID-19 pandemic in 2019, there has been a concerted effort to develop cost-effective, non-invasiv...
Machine learning approaches in predicting allosteric sites
Machine learning approaches in predicting allosteric sites
Allosteric regulation is a fundamental biological mechanism that can control critical cellular processes via allosteric mo...
Artificial intelligence for drug discovery and development in Alzheimer's disease
Artificial intelligence for drug discovery and development in Alzheimer's disease
The complex molecular mechanism and pathophysiology of Alzheimer's disease (AD) limits the development of effective therap...
Revolutionizing protein–protein interaction prediction with deep learning
Revolutionizing protein–protein interaction prediction with deep learning
The significance of protein–protein interactions (PPIs) in biology cannot be overstated. Approximately 80% of proteins int...
Application of AI in biological age prediction
Application of AI in biological age prediction
Chronological age has been recognized as the single largest risk factor for human diseases, including cancer, cardiovascul...
Structural highlights of macromolecular complexes and assemblies
Structural highlights of macromolecular complexes and assemblies
A vast majority of biological macromolecules function as part of assemblies in the cell. The first structures of large ass...
Allo-targeting of the kinase domain: Insights from in silico studies and comparison with experiments
Allo-targeting of the kinase domain: Insights from in silico studies and comparison with experiments
Protein kinase domains are one of the most widely studied drug targets. Because phosphorylation is an essential posttransl...
Protein dynamics underlying allosteric regulation
Protein dynamics underlying allosteric regulation
Allostery is the mechanism by which information and control are propagated in biomolecules. It regulates ligand binding, c...
Generative AI for graph-based drug design: Recent advances and the way forward
Generative AI for graph-based drug design: Recent advances and the way forward
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