AI-powered modeling for generative ensembles
How do we generate conformational ensembles of proteins using generative AI models? 
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Machine learning and deep learning
Physics-Informed Deep Learning for Protein Variant Effect Prediction
Incorporating biophysical features into deep learning overcomes extrapolation failures in protein sequence-function modeling. 
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Molecular mechanisms of Ion channels
TMEM16F: Activation Mechanism and Dual Ion/Lipid Permeation Pathways
How does TMEM16F open its pore to conduct both ions and lipids? 
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TRPV4: Gating Mechanisms and Lipid Regulation
Dissecting hydrophobic gating and PIP2-mediated regulation in the TRPV4 ion channel using atomistic simulations. 
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Protein signaling and engineering
Dynamic Domain Interactions Encode CheA Autophosphorylation Mechanisms
Coarse-grained simulations reveal how the phosphorylatable P1 domain docks onto the kinase P4 domain in multiple productive and nonproductive modes to regulate CheA autophosphorylation. 
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Prediction of infectivity-enhancing mutations of the SARS-CoV-2 spike protein
In silico affinity maturation identifies single point mutations on the SARS-CoV-2 RBD that can enhance binding to the hACE2 receptor, with 6 out of 9 predictions confirmed by SPR assay. 
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