Understanding the Markov State Model and Its Application to the PPAR-gamma System
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) is a key regulator of metabolism, but how its structural dynamics control allosteric signaling remains unclear. To investigate this, we performed molecular dynamics simulations of PPAR-gamma and applied time-lagged independent component analysis to reduce the dimensionality of the data. Microstates were identified using K-means clusteri
