In this paper we investigate how energy is redistributed across protein structures, following localized kicks, within the framework of a non-linear network model. We show that energy is directed most of the times to a few specific sites, systematically within the stiffest regions. This effect is sharpened as the energy of the kicks is increased, with fractions of transferred energy as high as 70 % already for kicks above 20 kcal/mol. Remarkably, we show that such site-selective, high-yield transfers mark the spontaneous forma-tion of spatially localized, time-periodic vibrations at the target sites, acting as efficient energy-collecting centers. A comparison of our simulations with a previously developed theory reveals that such energy-pinning modes are dis-crete breathers, able to carry energy across the structure in an quasi-coherent fashion by jumping from site to site.

Breather-mediated energy transfer in proteins / Piazza, F.; Sanejouand, Y.-H.. - In: DISCRETE AND CONTINUOUS DYNAMICAL SYSTEMS. SERIES S. - ISSN 1937-1179. - ELETTRONICO. - 4:(2011), pp. 1247-1266. [10.3934/dcdss.2011.4.1247]

Breather-mediated energy transfer in proteins

Piazza, F.
;
2011

Abstract

In this paper we investigate how energy is redistributed across protein structures, following localized kicks, within the framework of a non-linear network model. We show that energy is directed most of the times to a few specific sites, systematically within the stiffest regions. This effect is sharpened as the energy of the kicks is increased, with fractions of transferred energy as high as 70 % already for kicks above 20 kcal/mol. Remarkably, we show that such site-selective, high-yield transfers mark the spontaneous forma-tion of spatially localized, time-periodic vibrations at the target sites, acting as efficient energy-collecting centers. A comparison of our simulations with a previously developed theory reveals that such energy-pinning modes are dis-crete breathers, able to carry energy across the structure in an quasi-coherent fashion by jumping from site to site.
2011
4
1247
1266
Piazza, F.; Sanejouand, Y.-H.
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/1265377
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