01934nas a2200193   4500008004100000022001400041245010400055210006900159260000900228300001100237490000800248520126300256100001601519700001801535700001501553700002501568700001901593856012801612       2023                        eng d  a0021-960600aNon-Markov models of single-molecule dynamics from information-theoretical analysis of trajectories0 aNonMarkov models of singlemolecule dynamics from informationtheo  cAUG   a0641040 v1593 a<p>
	Whether single-molecule trajectories, observed experimentally or in molecular simulations, can be described using simple models such as biased diffusion is a subject of considerable debate. Memory effects and anomalous diffusion have been reported in a number of studies, but directly inferring such effects from trajectories, especially given limited temporal and/or spatial resolution, has been a challenge. Recently, we proposed that this can be achieved with information-theoretical analysis of trajectories, which is based on the general observation that non-Markov effects make trajectories more predictable and, thus, more ``compressible'' by lossless compression algorithms. Toy models where discrete molecular states evolve in time were shown to be amenable to such analysis, but its application to continuous trajectories presents a challenge: the trajectories need to be digitized first, and digitization itself introduces non-Markov effects that depend on the specifics of how trajectories are sampled. Here we develop a milestoning-based method for information-theoretical analysis of continuous trajectories and show its utility in application to Markov and non-Markov models and to trajectories obtained from molecular simulations.</p>
1 aSong, Kevin1 aPark, Raymond1 aDas, Atanu1 aMakarov, Dmitrii, E.1 aVouga, Etienne  uhttps://library.ncl.res.in/content/non-markov-models-single-molecule-dynamics-information-theoretical-analysis-trajectories