Here the authors combine existing experimental data with molecular dynamics simulations and Markov state models to provide insight into the mechanism of ligand-induced allostery within the ...

The dynamics of the RNA polymerase II (Pol II) backtracking process is poorly understood. Scientists have now built a Markov State Model from extensive molecular dynamics simulations to identify ...

Del Tatto et al. developed a framework for determining causal links in molecular simulations. The framework uses two ...

Molecular kinetics underlies all biological phenomena and, like many other biological processes, may best be understood in terms of networks. These networks, called Markov state models (MSMs), are ...

Researchers have demonstrated that molecular dynamics simulations and machine learning techniques could be integrated to create more accurate computer prediction models. These 'hyper-predictive ...

Markov state models are a way of analysing simulation trajectory data using a statistical framework. In this talk, I will introduce why approximating protein dynamics with a Markov model is a valid ...