All Molecular Modelling articles – Page 2
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ArticleFast, scalable free energy prediction with nonequilibrium switching
Nonequilibrium switching (NES) offers a faster, more scalable way to predict how strongly drugs bind to their targets. By replacing slow equilibrium simulations with rapid, parallel transitions, NES delivers accurate free energy predictions at speed.
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ArticleMapping lipid pockets to drug the undruggable proteome
Tasca Therapeutics is using chemical proteomics to map lipid-binding pockets on proteins. By targeting auto-palmitoylation, the company aims to turn previously undruggable cancer drivers into viable therapeutic targets.
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NewsRNA folding: new model could change future drug design
A Japanese research team has simulated how RNA molecules fold, using cutting-edge computational tools to model complex structures with accuracy – a breakthrough that could accelerate the development of RNA-based medicines and therapies.
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ArticleBeyond templates: advancing protein–protein interaction structure prediction with AI
Dr Alan Nafiiev evaluates template-based, docking and template-free approaches to PPI prediction, highlighting how AI can enhance structural accuracy.
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News
New class of chiral molecules offers strong stability for drug development
Scientists have created a new class of ultra-stable chiral molecules – a discovery that could lead to more precise drug design by preventing potentially harmful molecular “flipping” over time
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NewsBird flu is changing - AI might help us keep up
Researchers at the University of North Carolina at Charlotte have used artificial intelligence to look at how the H5N1 bird flu virus is evolving to evade the immune system - insights that could make way for development of effective future therapies.
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NewsNew nanoparticle enhances cancer drug penetration
Researchers at Southern Medical University have developed a self-propelled ferroptosis nanoinducer that penetrates deeper into tumour tissues - offering a new strategy for safer and more effective cancer treatment.
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NewsKey enzyme discovery marks a step forward in Alzheimer’s treatment
Scientists have decoded the 3D structure of a key enzyme linked to Alzheimer's disease. This breakthrough opens up new possibilities for targeted drug development and better treatment options.
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NewsHuman Brain Project study offers insights into neurotransmitter receptor organisation
Researchers from the Human Brain Project (HBP) and collaborating institutions have made significant strides in understanding the distribution of receptors in the brain. Through a comprehensive mapping study, they discovered two distinct gradients of receptor expression per neuron in the cortex, shedding light on its organisation and functionality.
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