Y. Miao

This study uses LiGaMD simulations to reveal conformational changes in human ACE2 upon ligand binding, suggesting a conformational selection mechanism for ligand recognition.

This study shows that Rasgrp1 fine-tunes EGFR signals in mammary epithelial cells to regulate development during puberty, with in vitro and in vivo effects on proliferation, branching, and cellularity.

This study shows that the bacterial QS molecule DSF suppresses Arabidopsis innate immunity by altering sterol biosynthesis and disrupting FLS2 receptor dynamics.

The paper uses ensemble docking with GaMD simulations and Autodock to identify potent allosteric modulators of the A1AR, showing improved performance over rigid docking methods.

This study identifies Na2CO3-responsive proteins and phosphoproteins in alkaligrass, revealing mechanisms for photosynthesis and ROS homeostasis under alkali-salinity stress.

Pep-GaMD improves simulation of peptide binding by enhancing sampling and calculating free energies and kinetics with better accuracy and efficiency than conventional methods.

This paper evaluates FL2-NPsi, a nanoparticle-encapsulated siRNA targeting FL2, in a rat model of corneal alkaline burn, finding it enhances wound healing without toxicity.

The paper shows that dual localization of WHIRLY1 affects salicylic acid homeostasis by regulating ICS1, PAL1, and BSMT1 during Arabidopsis aging, leading to altered senescence phenotypes.

This paper introduces LiGaMD, a method to accelerate ligand binding simulations, showing accurate thermodynamics and kinetics compared to experiments.

This study uses simulations and experiments to elucidate γ-secretase activation and substrate processing mechanisms, revealing how mutations affect cleavage sites and enzyme function.

The paper uses single-cell RNA sequencing to analyze stomatal lineage cell development in Arabidopsis, identifying new marker genes and transcriptional networks.

The paper presents a method combining global peptide docking and accelerated molecular dynamics simulations to improve peptide-protein binding predictions, achieving high-quality models for some cases.

This study uses GaMD simulations to show that A1AR activation state affects its interaction with lipid bilayer, revealing coupled dynamics between the receptor and membrane.

This paper uses molecular dynamics simulations to uncover the molecular mechanism of off-target effects in CRISPR-Cas9, identifying how DNA mismatches affect HNH domain activation and cleavage.