Hydrophobic loop remodeling weakens ACE2 binding in SARS-CoV-2 JN.4
Cryo-EM and functional assays show that the JN.4-specific A475V substitution remodels the SARS-CoV-2 RBD large loop and reduces ACE2-binding affinity ...
Tag: molecular dynamics
Atomistic simulations test when partial separation reliably measures stacking fault energy
A unified atomistic study shows the partial separation model for stacking fault energy agrees with planar-defect methods for most metals ...
Faulty vesicle recycling gene VPS25 linked to lethal neonatal encephalopathy
Biallelic hypomorphic variants in the ESCRT-II component VPS25 cause a lethal neonatal encephalopathy by disrupting multivesicular body processing and the ...
From Electrons to Biorefineries: How Multiscale Modeling and Machine Learning Are Rewiring Plant-Based Chemistry
A new review maps how quantum calculations, reactive simulations, machine learning, and FAIR data infrastructure must be coupled across scales ...
Machine-learning simulations reveal how sodium batteries form their protective interface
A new charge-aware machine-learning potential allows hundred-nanosecond atomic simulations of sodium electrode interfaces, revealing fundamentally different solid electrolyte interphase formation ...
Turmeric-Pueraria-Coix Seed Formula Points to Coumestrol Targets in Rheumatoid Arthritis
An integrated computational framework combining multicohort transcriptomics, machine learning, molecular dynamics, and single-cell perturbation identifies coumestrol, CD38, and MAPK8 as ...
Study confirms two novel alternatively spliced human RAB8B transcripts
A molecular biology study experimentally confirmed two novel human RAB8B transcripts and used computational models to predict differences in their ...
Stochastic dynamics simulation of the focused electron beam induced deposition process
Researchers have built a stochastic dynamics framework that simulates focused electron beam-induced deposition at experimentally realistic millisecond timescales while retaining ...
Molecular Disorder Explains the Ultralow Thermal Conductivity of Hybrid Perovskites
Combined measurements and simulations on single-crystal MAPbI3 show that disorder from the confined motion of organic molecules, not weak bonding ...
Sulfate Ions Strengthen the Molecular Glue Behind Oral Bacterial Aggregation
Molecular dynamics simulations show sulfate ions stabilize the Cnm–Cnm protein complex of Streptococcus mutans, suggesting ionic screening as a physical ...
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Mothers who receive childcare support from maternal grandparents show more parental warmth, finds NTU Singapore study
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University of Seville Breaks 120-Year-Old Mystery, Revises a Key Einstein Concept
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Bee body mass, pathogens and local climate influence heat tolerance
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Researchers record first-ever images and data of a shark experiencing a boat strike
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Groundbreaking Clinical Trial Reveals Lubiprostone Enhances Kidney Function
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