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Identifying and correcting non-Markov states in peptide conformational dynamics

The paper proposes an alternative method of selecting dynamical states of peptides and proteins: a long standing problem of fundamental importance for protein folding and functionality. The dynamics of proteins is now recognised as one of the key factors in such areas as ligand binding or protein aggregation. The complexity of proteins precludes systematic studying of their dynamics as a general dynamical system. Our approach lifts several conceptual problems and puts the solution on a rigorous mathematical ground. The results of the paper were the basis of 4 oral presentations at conferences during 2011-2012, including WATOCC 2011.