Sian Xiao

This study integrates molecular dynamics, mutational scanning, and network modeling to characterize KRAS-RAF1 binding hotspots, allostery, and conformational dynamics, revealing how oncogenic mutations alter binding affinity and signaling.

This study adapts AlphaFold2 to predict conformational ensembles of allosteric ABL kinase mutants, showing that sequence masking and subsampling improve prediction of structural state shifts caused by mutations.

This study uses AlphaFold2 and molecular dynamics to predict conformational ensembles and binding mechanisms of SARS-CoV-2 Omicron variants, showing agreement with experimental data.

This study adapts AlphaFold2 to predict conformational ensembles and allosteric states of ABL kinase using sequence scanning and frustration profiling, revealing limitations in detecting low-populated inactive states.