Z. Faidon Brotzakis

Anneal-MaxCal: kinetic ensembles from a Markov model learned along a solute-tempering ladder

A full characterisation of a molecular system requires its metastable states, their populations and their interconversion rates. Molecular Dynamics can in principle provide this characterisation but is limited by sampling and by force-field inaccuracies. Enhanced sampling addresses the first problem, but typically requ...