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Fair sampling perspective on an apparent violation of duality.

ABSTRACT: In the event in which a quantum mechanical particle can pass from an initial state to a final state along two possible paths, the duality principle states that "the simultaneous observation of wave and particle behavior is prohibited" [Scully MO, Englert B-G, Walther H (1991) Nature 351:111-116]. Whereas wave behavior is associated with the observation of interference fringes, particle behavior generally corresponds to the acquisition of which-path information by means of coupling the paths to a measuring device or part of their environment. In this paper, we show how the consequences of duality change when allowing for biased sampling, that is, postselected measurements on specific degrees of freedom of the environment of the two-path state. Our work gives insight into a possible mechanism for obtaining simultaneous high which-path information and high-visibility fringes in a single experiment. Further, our results introduce previously unidentified avenues for experimental tests of duality.

SUBMITTER: Bolduc E

PROVIDER: S-EPMC4151752 | biostudies-literature | 2014 Aug

REPOSITORIES: biostudies-literature

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Fair sampling perspective on an apparent violation of duality.

Bolduc Eliot E Leach Jonathan J Miatto Filippo M FM Leuchs Gerd G Boyd Robert W RW

Proceedings of the National Academy of Sciences of the United States of America 20140811 34

In the event in which a quantum mechanical particle can pass from an initial state to a final state along two possible paths, the duality principle states that "the simultaneous observation of wave and particle behavior is prohibited" [Scully MO, Englert B-G, Walther H (1991) Nature 351:111-116]. Whereas wave behavior is associated with the observation of interference fringes, particle behavior generally corresponds to the acquisition of which-path information by means of coupling the paths to a ...[more]

PMID: 25114237

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Project description:Interest in atomically detailed simulations has grown significantly with recent advances in computational hardware and Markov state modeling (MSM) methods, yet outstanding questions remain that hinder their widespread adoption. Namely, how do alternative sampling strategies explore conformational space and how might this influence predictions generated from the data? Here, we seek to answer these questions for four commonly used sampling methods: (1) a single long simulation, (2) many short simulations run in parallel, (3) adaptive sampling, and (4) our recently developed goal-oriented sampling algorithm, FAST. We first develop a theoretical framework for analytically calculating the probability of discovering select states on simple landscapes, where we uncover the drastic effects of varying the number and length of simulations. We then use kinetic Monte Carlo simulations on a variety of physically inspired landscapes to characterize the probability of discovering particular states and transition pathways for each of the four methods. Consistently, we find that FAST simulations discover each target state with the highest probability, while traversing realistic pathways. Furthermore, we uncover the potential pathology that short parallel simulations sometimes predict an incorrect transition pathway by crossing large energy barriers that long simulations would typically circumnavigate. We refer to this pathology as "pathway tunneling". To protect against this phenomenon when using adaptive-sampling and FAST simulations, we introduce the FAST-string method. This method enhances sampling along the highest-flux transition paths to refine an MSMs transition probabilities and discriminate between competing pathways. Additionally, we compare the performance of a variety of MSM estimators in describing accurate thermodynamics and kinetics. For adaptive sampling, we recommend simply normalizing the transition counts out of each state after adding small pseudocounts to avoid creating sources or sinks. Lastly, we evaluate whether our insights from simple landscapes hold for all-atom molecular dynamics simulations of the folding of the λ-repressor protein. Remarkably, we find that FAST-contacts predicts the same folding pathway as a set of long simulations but with orders of magnitude less simulation time.

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Fair sampling perspective on an apparent violation of duality.

Publications

Fair sampling perspective on an apparent violation of duality.

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