Morning Overview on MSN

AlphaFold rewired science, and 5 years later it’s still evolving

AlphaFold arrived as a technical moonshot that suddenly made protein structures feel like software rather than secrets of ...
Frontiers

Molecular docking and dynamics in protein serine/threonine kinase drug discovery: advances, challenges, and future perspectives

Protein serine/threonine kinases (STKs) regulate critical signaling pathways involved in cell growth, proliferation, metabolism, and apoptosis. Aberrant kinase activity is implicated in diverse human ...
C&EN

Assessing AlphaFold 3 for Per- and Polyfluoroalkyl Substances Docking in Protein Structures

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Per- and polyfluoroalkyl substances (PFAS) are persistent environmental pollutants ...
C&EN

Flexible Docking of Cyclic Peptides to Proteins Using CABS-dock

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Cyclic peptides are promising therapeutics, but their flexible docking remains ...
GitHub

Prashanth734701/In-Silico-Discovery-of-NDM-1-Metallo---Lactamase-Inhibitors-for-Klebsiella-pneumoniae

Overview Antimicrobial resistance represents a critical global health challenge. Among resistant pathogens, Klebsiella pneumoniae has emerged as a significant concern due to its ability to produce New ...
THE WEEK

Simulation theory: are we all living in The Matrix?

Is this real life? Is this just fantasy? A growing number of scientists are suggesting that the idea that we are all living in a simulation may not be completely far-fetched. Simulation theory is the ...
IEEE

Graph Neural Network and Molecular Docking Simulations of Aptamer-Mediated CAR T-Cell Therapy

Abstract: CAR T-cell therapy is a revolutionary way to treat cancer. It specifically targets and destroys cancer cells through CARS attached to a patient’s immune cells. Advances in computational ...
Frontiers

Pharmacophore screening, molecular docking, and MD simulations for identification of VEGFR-2 and c-Met potential dual inhibitors

Introduction: The vascular endothelial growth factor receptor 2 (VEGFR-2) and the mesenchymal-epithelial transition factor (c-Met) are critical in the pathogenesis and progression of various cancers ...
GitHub

A pH-Adaptive Protein-Ligand Simulation Tool to Enhance Molecular Docking Accuracy

To address this limitation, we introduce pHix, a novel tool designed to improve docking accuracy by dynamically adjusting protonation states of proteins and ligands based on their experimental or ...
eLife

Reliable protein-protein docking with AlphaFold, Rosetta, and replica-exchange

The authors report how a previously published method, ReplicaDock, can be used to improve predictions from AlphaFold-multimer (AFm) for protein docking studies. The level of improvement is modest for ...