R. T. McGibbon and V. S. Pande. J. Chem. Theory Comput., DOI: 10.1021/ct400132h (2013)
Building Markov State Models (MSMs) is at the heart of how FAH can take advantage of hundreds of thousands of processors in a very efficient way. This paper describes a new scheme for how to more accurately build MSMs, especially for areas in conformational change, relevant for cancer and other areas in drug design.