- Letter
- Open Access
Inference from gated first-passage times
Phys. Rev. Research 5, L032043 – Published 25 September, 2023
DOI: https://doi.org/10.1103/PhysRevResearch.5.L032043
Abstract
First-passage times provide invaluable insight into fundamental properties of stochastic processes. Yet, various forms of gating mask first-passage times and differentiate them from actual detection times. For instance, imperfect conditions may intermittently gate our ability to observe a system of interest, such that exact first-passage instances might be missed. In other cases, e.g., certain chemical reactions, direct observation of the molecules involved is virtually impossible, but the reaction event itself can be detected. However, this instance need not coincide with the first collision time since some molecular encounters are infertile and hence, gated. Motivated by the challenge posed by such real-life situations we develop a universal—model free—framework for the inference of first-passage times from the detection times of gated first-passage processes. In addition, when the underlying laws of motions are known, our framework also provides a way to infer physically meaningful parameters, e.g., diffusion coefficients. Finally, we show how to infer the gating rates themselves via the hitherto overlooked short-time regime of the measured detection times. The robustness of our approach and its insensitivity to underlying details are illustrated in several settings of physical relevance.
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References (80)
- S. Redner, A Guide to First-Passage Processes (Cambridge University Press, Cambridge, United Kingdom, 2001).
- D. S. Grebenkov, D. Holcman, and R. Metzler, Preface: new trends in first-passage methods and applications in the life sciences and engineering, J. Phys. A: Math. Theor. 53, 190301 (2020).
- R. Metzler, G. Oshanin, and S. Redner, First-passage Phenomena and Their Applications (World Scientific, Singapore, 2014).
- G. H. Weiss, First passage time problems in chemical physics, Adv. Chem. Phys. 13, 1 (1967).
- R. Chicheportiche and J.-P. Bouchaud, Some applications of first-passage ideas to finance, in First-passage Phenomena And Their Applications, edited by R. Metzler, G. Oshanin, and S. Redner (World Scientific, Singapore, 2014), pp. 447–476.
- S. Iyer-Biswas and A. Zilman, First-Passage Processes in Cellular Biology, Adv. Chem. Phys. 160, 261 (2016).
- Y. Zhang and O. K. Dudko, First-Passage Processes in the Genome, Annu. Rev. Biophys. 45, 117 (2016).
- J. A. McCammon and S. H. Northrup, Gated binding of ligands to proteins, Nature (London) 293, 316 (1981).
- A. Szabo, K. Schulten, and Z. Schulten, First passage time approach to diffusion controlled reactions, J. Chem. Phys. 72, 4350 (1980).
- A. Szabo, D. Shoup, S. H. Northrup, and J. A. McCammon, Stochastically gated diffusion-influenced reactions, J. Chem. Phys. 77, 4484 (1982).
- S. H. Northrup, F. Zarrin, and J. A. McCammon, Rate theory for gated diffusion-influenced ligand binding to proteins, J. Phys. Chem. 86, 2314 (1982).
- G. H. Weiss, Overview of theoretical models for reaction rates, J. Stat. Phys. 42, 3 (1986).
- G. A. Whitmore, First-passage-time models for duration data: Regression structures and competing risks, J. R. Stat. Soc. Ser. D (The Statistician) 35, 207 (1986).
- H.-X. Zhou and A. Szabo, Theory and simulation of stochastically-gated diffusion-influenced reactions, J. Phys. Chem. 100, 2597 (1996).
- A. M. Berezhkovskii, D.-Y. Yang, S. H. Lin, Y. A. Makhnovskii, and S.-Y. Sheu, Smoluchowski-type theory of stochastically gated diffusion-influenced reactions, J. Chem. Phys. 106, 6985 (1997).
- Y. A. Makhnovskii, A. M. Berezhkovskii, S.-Y. Sheu, D.-Y. Yang, J. Kuo, and S. H. Lin, Stochastic gating influence on the kinetics of diffusion-limited reactions, J. Chem. Phys. 108, 971 (1998).
- O. Bénichou, M. Moreau, and G. Oshanin, Kinetics of stochastically gated diffusion-limited reactions and geometry of random walk trajectories, Phys. Rev. E 61, 3388 (2000).
- T. Bandyopadhyay, K. Seki, and M. Tachiya, Theoretical analysis of the influence of stochastic gating on the transient effect in fluorescence quenching by electron transfer, J. Chem. Phys. 112, 2849 (2000).
- P. C. Bressloff and S. D. Lawley, Stochastically gated diffusion-limited reactions for a small target in a bounded domain, Phys. Rev. E 92, 062117 (2015).
- I. V. Gopich and A. Szabo, Reversible stochastically gated diffusion-influenced reactions, J. Phys. Chem. B 120, 8080 (2016).
- C. E. Budde, M. O. Cáceres, and M. A. Ré, Transient behaviour in the absorption probability distribution in the presence of a non-markovian dynamic trap, Europhys. Lett. 32, 205 (1995).
- J. L. Spouge, A. Szabo, and G. H. Weiss, Single-particle survival in gated trapping, Phys. Rev. E 54, 2248 (1996).
- P. C. Bressloff and S. D. Lawley, Escape from a potential well with a randomly switching boundary, J. Phys. A: Math. Theor. 48, 225001 (2015).
- P. C. Bressloff and S. D. Lawley, Escape from subcellular domains with randomly switching boundaries, Multiscale Model. Simul. 13, 1420 (2015).
- A. Godec and R. Metzler, First passage time statistics for two-channel diffusion, J. Phys. A: Math. Theor. 50, 084001 (2017).
- G. Mercado-Vásquez and D. Boyer, First hitting times between a run-and-tumble particle and a stochastically gated target, Phys. Rev. E 103, 042139 (2021).
- P. C. Bressloff, Diffusive search for a stochastically-gated target with resetting, J. Phys. A: Math. Theor. 53, 425001 (2020).
- S. Toste and D. Holcman, Arrival time for the fastest among n switching stochastic particles, Eur. Phys. J. B 95, 113 (2022).
- G. Mercado-Vásquez and D. Boyer, First Hitting Times to Intermittent Targets, Phys. Rev. Lett. 123, 250603 (2019).
- Y. Scher and S. Reuveni, Unified Approach to Gated Reactions on Networks, Phys. Rev. Lett. 127, 018301 (2021).
- Y. Scher and S. Reuveni, Gated reactions in discrete time and space, J. Chem. Phys. 155, 234112 (2021).
- M. S. Obaidat and S. Misra, Principles of Wireless Sensor Networks (Cambridge University Press, Cambridge, United Kingdom, 2014).
- W. Dargie and C. Poellabauer, Fundamentals of Wireless Sensor Networks: Theory and Practice (John Wiley & Sons, Hoboken, New Jersey, United States, 2010).
- H. Inaltekin, C. R. Tavoularis, and S. B. Wicker, Event detection time for mobile sensor networks using first passage processes, in IEEE GLOBECOM 2007 - IEEE Global Telecommunications Conference (IEEE, Piscataway, New Jersey, United States, 2007), pp. 1174–1179.
- C. Hsin and M. Liu, Randomly duty-cycled wireless sensor networks: Dynamics of coverage, IEEE Trans. Wireless Commun. 5, 3182 (2006).
- D. Song, C. Kim, and J. Yi, On the time to search for an intermittent signal source under a limited sensing range, IEEE Trans. Robotics 27, 313 (2011).
- L. Zarfaty, E. Barkai, and D. A. Kessler, Discrete sampling of correlated random variables modifies the long-time behavior of their extreme value statistics, arXiv:2108.06778 (2021).
- L. Zarfaty, E. Barkai, and D. A. Kessler, Discrete Sampling of Extreme Events Modifies Their Statistics, Phys. Rev. Lett. 129, 094101 (2022).
- A. Kumar, A. Zodage, and M. S. Santhanam, First detection of threshold crossing events under intermittent sensing, Phys. Rev. E 104, L052103 (2021).
- D. E Makarov, A. Berezhkovskii, G. Haran, and E. Pollak, The effect of time resolution on apparent transition path times observed in single-molecule studies of biomolecules, J. Phys. Chem. B 126, 7966 (2022).
- K. Song, D. E. Makarov, and E. Vouga, The effect of time resolution on the observed first passage times in diffusive dynamics, J. Chem. Phys. 158, 111101 (2023).
- T. Ha, T. Enderle, D. S. Chemla, P. R. Selvin, and S. Weiss, Quantum jumps of single molecules at room temperature, Chem. Phys. Lett. 271, 1 (1997).
- H. P. Lu and X. S. Xie, Single-molecule spectral fluctuations at room temperature, Nature (London) 385, 143 (1997).
- R. M. Dickson, A. B. Cubitt, R. Y. Tsien, and W. E. Moerner, On/off blinking and switching behaviour of single molecules of green fluorescent protein, Nature (London) 388, 355 (1997).
- E. J. G. Peterman, S. Brasselet, and W. E. Moerner, The fluorescence dynamics of single molecules of green fluorescent protein, J. Phys. Chem. A 103, 10553 (1999).
- D. A. V. Bout, W.-T. Yip, D. Hu, D.-K. Fu, T. M. Swager, and P. F. Barbara, Discrete intensity jumps and intramolecular electronic energy transfer in the spectroscopy of single conjugated polymer molecules, Science 277, 1074 (1997).
- M. Nirmal, B. O. Dabbousi, M. G. Bawendi, J. J. Macklin, J. K. Trautman, T. D. Harris, and L. E. Brus, Fluorescence intermittency in single cadmium selenide nanocrystals, Nature (London) 383, 802 (1996).
- M. Kuno, D. P. Fromm, H. F. Hamann, A. Gallagher, and D. J. Nesbitt, “on”/“off” fluorescence intermittency of single semiconductor quantum dots, J. Chem. Phys. 115, 1028 (2001).
- J. Schuster, F. Cichos, and C. Von Borczyskowski, Blinking of single molecules in various environments, Opt. Spectrosc. 98, 712 (2005).
- K. Claytor, S. Khatua, J. M. Guerrero, A. Tcherniak, J. M. Tour, and S. Link, Accurately determining single molecule trajectories of molecular motion on surfaces, J. Chem. Phys. 130, 164710 (2009).
- S. Khatua, J. M. Guerrero, K. Claytor, G. Vives, A. B. Kolomeisky, J. M. Tour, and S. Link, Micrometer-scale translation and monitoring of individual nanocars on glass, ACS Nano 3, 351 (2009).
- A. S. Hansen, M. Woringer, J. B. Grimm, L. D. Lavis, R. Tjian, and X. Darzacq, Robust model-based analysis of single-particle tracking experiments with spot-on, Elife 7, e33125 (2018).
- T. Kues and U. Kubitscheck, Single molecule motion perpendicular to the focal plane of a microscope: application to splicing factor dynamics within the cell nucleus, Single Mol. 3, 218 (2002).
- J. Reingruber and D. Holcman, Gated Narrow Escape Time for Molecular Signaling, Phys. Rev. Lett. 103, 148102 (2009).
- J. Reingruber and D. Holcman, Narrow escape for a stochastically gated brownian ligand, J. Phys.: Condens. Matter 22, 065103 (2010).
- B. N. G. Giepmans, S. R. Adams, M. H. Ellisman, and R. Y. Tsien, The fluorescent toolbox for assessing protein location and function, Science 312, 217 (2006).
- See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevResearch.5.L032043 for (i) Dynamics of the gate: explicit formula for . (ii) First-passage times from gated measurements: derivation of Eqs. (2) and (3) of the main text. (iii) The connection between the detection times and propagators: derivation of Eq. (5) of the main text. (iv) Inferring the gating rates and . (v) Models used for simulations presented in main text.
- S. D. Lawley and J. B. Madrid, First passage time distribution of multiple impatient particles with reversible binding, J. Chem. Phys. 150, 214113 (2019).
- D. S. Grebenkov, First passage times for multiple particles with reversible target-binding kinetics, J. Chem. Phys. 147, 134112 (2017).
- D. S. Grebenkov and A. Kumar, Reversible target-binding kinetics of multiple impatient particles, J. Chem. Phys. 156, 084107 (2022).
- D. S. Grebenkov and A. Kumar, First-passage times of multiple diffusing particles with reversible target-binding kinetics, J. Phys. A: Math. Theor. 55, 325002 (2022).
- S. Chaudhury, D. Singh, and A. B. Kolomeisky, Theoretical investigations of the dynamics of chemical reactions on nanocatalysts with multiple active sites, J. Phys. Chem. Lett. 11, 2330 (2020).
- B. Punia, S. Chaudhury, and A. B. Kolomeisky, Understanding the Reaction Dynamics on Heterogeneous Catalysts Using a Simple Stochastic Approach, J. Phys. Chem. Lett. 12, 11802 (2021).
- E. W. Montroll and G. H. Weiss, Random walks on lattices. ii, J. Math. Phys. 6, 167 (1965).
- J. Klafter and I. M. Sokolov, First Steps in Random Walks: From Tools to Applications (OUP Oxford, 2011).
- N. Masuda, M. A. Porter, and R. Lambiotte, Random walks and diffusion on networks, Phys. Rep. 716-717, 1 (2017).
- R. Metzler and J. Klafter, The random walk's guide to anomalous diffusion: a fractional dynamics approach, Phys. Rep. 339, 1 (2000).
- P. K. Kang, M. Dentz, T. Le Borgne, and R. Juanes, Spatial Markov Model of Anomalous Transport Through Random Lattice Networks, Phys. Rev. Lett. 107, 180602 (2011).
- F. Höfling and T. Franosch, Anomalous transport in the crowded world of biological cells, Rep. Prog. Phys. 76, 046602 (2013).
- D. S. Grebenkov and L. Tupikina, Heterogeneous continuous-time random walks, Phys. Rev. E 97, 012148 (2018).
- B. Berkowitz and H. Scher, Anomalous Transport in Random Fracture Networks, Phys. Rev. Lett. 79, 4038 (1997).
- B. Berkowitz and H. Scher, Theory of anomalous chemical transport in random fracture networks, Phys. Rev. E 57, 5858 (1998).
- T. Guérin, M. Dolgushev, O. Bénichou, and R. Voituriez, Universal kinetics of imperfect reactions in confinement, Commun. Chem. 4, 157 (2021).
- R. Belousov, M. N. Qaisrani, A. Hassanali, and E. Roldan, First-passage fingerprints of water diffusion near glutamine surfaces, Soft Matter 16, 9202 (2020).
- R. Belousov, A. Hassanali, and É. Roldán, Statistical physics of inhomogeneous transport: Unification of diffusion laws and inference from first-passage statistics, Phys. Rev. E 106, 014103 (2022).
- B. Das, S. K. Manikandan, and A. Banerjee, Inferring entropy production in anharmonic brownian gyrators, Phys. Rev. Res. 4, 043080 (2022).
- S. K. Manikandan, S. Ghosh, A. Kundu, B. Das, V. Agrawal, D. Mitra, A. Banerjee, and S. Krishnamurthy, Quantitative analysis of nonequilibrium systems from short-time experimental data, Commun. Phys. 4, 258 (2021).
- J. van der Meer, B. Ertel, and U. Seifert, Thermodynamic Inference in Partially Accessible Markov Networks: A Unifying Perspective from Transition-Based Waiting Time Distributions, Phys. Rev. X 12, 031025 (2022).
- A. L. Thorneywork, J. Gladrow, Y. Qing, M. Rico-Pasto, F. Ritort, H. Bayley, A. B. Kolomeisky, and U. F. Keyser, Direct detection of molecular intermediates from first-passage times, Sci. Adv. 6, eaaz4642 (2020).
- X. Li and A. B. Kolomeisky, Mechanisms and topology determination of complex chemical and biological network systems from first-passage theoretical approach, J. Chem. Phys. 139, 144106 (2013).