Presentation is loading. Please wait.

Presentation is loading. Please wait.

by Nicola Salvi, Anton Abyzov, and Martin Blackledge

Published byPatricia van der Zee Modified over 5 years ago

Similar presentations

Presentation on theme: "by Nicola Salvi, Anton Abyzov, and Martin Blackledge"— Presentation transcript:

1 by Nicola Salvi, Anton Abyzov, and Martin Blackledge
Solvent-dependent segmental dynamics in intrinsically disordered proteins by Nicola Salvi, Anton Abyzov, and Martin Blackledge Science Volume 5(6):eaax2348 June 28, 2019 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

2 Fig. 1 Comparison of experimental and simulated NMR relaxation rates at 278 to 298 K.
Comparison of experimental and simulated NMR relaxation rates at 278 to 298 K. (A) Experimental 15N transverse spin relaxation rates R2 (gray bars) measured on Ntail at different magnetic fields (columns) and temperatures (rows) are compared with the results of simulations C3P (blue line), C4P (orange), and A4P (purple). At all temperatures and fields, simulations in TIP4P/2005 capture the dynamics of Ntail better than simulations in TIP3P water (RMSD given in figs. S4 to S6). All rates are reported in s−1. Rates at 950 MHz are not shown in the interests of space. (B) Experimental 15N longitudinal spin relaxation rates (R1) measured on Ntail at different magnetic fields (columns) and temperatures (rows) [color code as in (A)]. All simulations reproduce, at least qualitatively, the sequence dependence of R2 rates, although simulations are more accurate at room temperature than at lower temperature. All rates are reported in s−1. (C) Experimental 15N{1H} steady-state NOEs measured on Ntail at different magnetic fields (columns) and temperatures (rows) [color code as in (A)]. Simulations in TIP4P/2005 reproduce the experimental values better than C3P, at all temperatures and at all fields (RMSD given in figs. S4 to S6). Nicola Salvi et al. Sci Adv 2019;5:eaax2348 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

3 Fig. 2 Average time scales resulted from fitting segmental dynamics correlation functions in C3P (blue), C4P (orange), and A4P (purple). Average time scales resulted from fitting segmental dynamics correlation functions in C3P (blue), C4P (orange), and A4P (purple). Nicola Salvi et al. Sci Adv 2019;5:eaax2348 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

4 Fig. 3 Illustration of inter- and intrasegment dynamics contributing to NMR relaxation.
Illustration of inter- and intrasegment dynamics contributing to NMR relaxation. (A) We consider a time-dependent gyration tensor for each segment (here represented by an ellipsoid), as defined in (36). The gyration tensor is diagonalized by a rotation matrix expressed as a function of time-dependent angles θ and φ that are used to compute a correlation function that reports on the time fluctuations of the orientation of the segment in the laboratory frame. (B) In the model presented in (30), all the information regarding segmental motions is encoded in the relative orientation of peptide planes. We label α1, α2 … αn the n = N(N − 1)/2 time-dependent angles identified by two Cα-Cα vectors in a segment of N residues. We compute n correlation functions reporting on intrasegment dynamics. Nicola Salvi et al. Sci Adv 2019;5:eaax2348 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

5 Fig. 4 Comparison of intrasegment dynamics and longest relaxation active time scale.
Comparison of intrasegment dynamics and longest relaxation active time scale. Time scales associated with intrasegment dynamics at 298 K (red circles) in C3P (top), C4P (middle), and A4P (bottom) are compared with the longest time scale resulting from fitting segmental dynamics correlation functions (gray squares, see also fig. S7). Nicola Salvi et al. Sci Adv 2019;5:eaax2348 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

6 Fig. 5 Segmental motional models derived from C4P reproduce overall NMR relaxation rates better than segmental motional models derived from C3P. Segmental motional models derived from C4P reproduce overall NMR relaxation rates better than segmental motional models derived from C3P. (A) Top: Length and position of segments derived from C3P (green) and C4P (blue) at 278 K. Bottom: Difference in χ2 of the central residue in the segment between C3P- and C4P-derived segmental models (χ2C3P and χ2C4P). (B and C) Similar representation for segments derived from ensembles of trajectories determined from C3P and C4P at 288 K and 298 K. Nicola Salvi et al. Sci Adv 2019;5:eaax2348 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

7 Fig. 6 Comparison of properties of water models.
Comparison of properties of water models. Self-diffusion coefficients (A) and lifetime of hydrogen bonds (B) in TIP3P (blue circles) and TIP4P/2005 (orange squares) water. Nicola Salvi et al. Sci Adv 2019;5:eaax2348 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

Download ppt "by Nicola Salvi, Anton Abyzov, and Martin Blackledge"

Similar presentations

Fig. 4 3D reconfiguration of liquid metals for electronics.

Fig. 4 3D reconfiguration of liquid metals for electronics.
Fig. 2 Transport properties of a BP transistor at low temperature.

Fig. 2 Transport properties of a BP transistor at low temperature.
Fig. 4 Ballistic simulation of BP FETs.

Fig. 4 Ballistic simulation of BP FETs.
Fig. 2 Global production, use, and fate of polymer resins, synthetic fibers, and additives (1950 to 2015; in million metric tons). Global production, use,

Fig. 2 Global production, use, and fate of polymer resins, synthetic fibers, and additives (1950 to 2015; in million metric tons). Global production, use,
Fig. 3 Spin disorder and spin-spin correlation.

Fig. 3 Spin disorder and spin-spin correlation.
Fig. 2 CFD results. CFD results. Results of CFD simulations in horizontal (left column) and vertical (right column) cross-sections. All models oriented.

Fig. 2 CFD results. CFD results. Results of CFD simulations in horizontal (left column) and vertical (right column) cross-sections. All models oriented.
Fig. 2 Box plots of water use with lateral lengths.

Fig. 2 Box plots of water use with lateral lengths.
Fig. 3 Illustration of inter- and intrasegment dynamics contributing to NMR relaxation. Illustration of inter- and intrasegment dynamics contributing to.

Fig. 3 Illustration of inter- and intrasegment dynamics contributing to NMR relaxation. Illustration of inter- and intrasegment dynamics contributing to.
Fig. 1 Map of water stress and shale plays.

Fig. 1 Map of water stress and shale plays.
Fig. 1 Examples of experimental stimuli and behavioral performance.

Fig. 1 Examples of experimental stimuli and behavioral performance.
Fig. 3 Saturation velocity of BP FETs.

Fig. 3 Saturation velocity of BP FETs.
Fig. 4 Morphogenesis in the Ch-CNC host droplets and NP assemblies.

Fig. 4 Morphogenesis in the Ch-CNC host droplets and NP assemblies.
Fig. 1 Comparison of experimental and simulated NMR relaxation rates at 278 to 298 K. Comparison of experimental and simulated NMR relaxation rates at.

Fig. 1 Comparison of experimental and simulated NMR relaxation rates at 278 to 298 K. Comparison of experimental and simulated NMR relaxation rates at.
Fig. 2 Some examples of weekly forecasts (the number of the forecasts are reported on Table 1). Some examples of weekly forecasts (the number of the forecasts.

Fig. 2 Some examples of weekly forecasts (the number of the forecasts are reported on Table 1). Some examples of weekly forecasts (the number of the forecasts.
Fig. 4 Resynthesized complex boronic acid derivatives based on different scaffolds on a millimole scale and corresponding yields. Resynthesized complex.

Fig. 4 Resynthesized complex boronic acid derivatives based on different scaffolds on a millimole scale and corresponding yields. Resynthesized complex.
Fig. 6 Comparison of properties of water models.

Fig. 6 Comparison of properties of water models.
Fig. 1 Product lifetime distributions for the eight industrial use sectors plotted as log-normal probability distribution functions (PDF). Product lifetime.

Fig. 1 Product lifetime distributions for the eight industrial use sectors plotted as log-normal probability distribution functions (PDF). Product lifetime.
Fig. 5 Panel appearance computation.

Fig. 5 Panel appearance computation.
Fig. 2 Full-frame images recording the violation of a Bell inequality in four images. Full-frame images recording the violation of a Bell inequality in.

Fig. 2 Full-frame images recording the violation of a Bell inequality in four images. Full-frame images recording the violation of a Bell inequality in.
Fig. 4 Energy balance analysis in STD systems.

Fig. 4 Energy balance analysis in STD systems.

Similar presentations

Ads by Google