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NASA NTRS2007

Attitude Control Flight Experience: Coping with Solar Radiation and Ion Engines Leak Thrust in Hayabusa (MUSES-C)

The paper presents the attitude reorientation taking the advantage of solar radiation pressure without use of any fuel aboard. The strategy had been adopted to make Hayabusa spacecraft keep pointed toward the Sun for several months, while spinning. The paper adds the above mentioned results reported in Sedona this February showing another challenge of combining ion engines propulsion tactically balanced with the solar radiation torque with no spin motion. The operation has been performed since this March for a half year successfully. The flight results are presented with the estimated solar array panel diffusion coefficient and the ion engine's swirl torque.

Kawaguchi, Jun'ichiro↗
NASA NTRS2010

Postflight Quiet Stance Stability of Astronauts Following Recovery From a Simulated Fall

INTRODUCTION: Astronauts returning from space flight universally present with postural ataxia. Throughout the Space Shuttle Program, measurement of ataxia has concentrated on sway in the anterior-posterior plane. Implementation of an interdisciplinary pre- and postflight study (Functional Task Test, FTT) designed to evaluate both astronaut postflight functional performance and related physiological changes has allowed the investigation of postural instability by characterizing dynamic stabilographic sway patterns. METHODS: Six astronauts from short-duration (Shuttle) and three from long-duration (ISS) flights were required to recover from a simulated fall. Subjects with eyes open, wearing running shoes lay prone on the floor for 2 minutes and then quickly stood up, maintained a quiet stance for 3 minutes, arms relaxed along the side of the body, and feet comfortably placed on the force plate. Crewmembers were tested twice before flight, on landing day (Shuttle only), and 1, 6, and 30 days after flight. Anterior-posterior (AP) and medial-lateral (ML) center-of-pressure (COP) coordinates were calculated from the ground reaction forces collected at 500 Hz. The 3-minute quiet stance trial was broken into three 1-minute segments for stabilogram diffusion analysis. A mean sway speed (rate of change of COP displacement) was also calculated as an additional postural stability parameter. RESULTS/CONCLUSION: While there was considerable variation, most of crewmembers tested exhibited increased stochastic activity evidenced by larger short-term COP diffusion coefficients postflight in both the AP and ML planes, suggesting significant changes in postural control mechanisms, particularly control of lower limb muscle function. As expected, postural instability of ISS astronauts on the first day postflight was similar to that of Shuttle crewmembers on landing day. Recoveries of stochastic activity and mean sway speed to baseline levels were typically observed by the 30th day postflight for both long-duration and short-duration crewmembers. Dynamic postural stability characteristics obtained in this low-impact study complement the data measured with computerized dynamic posturography.

Reschke, M. F.↗
NASA NTRS2011

Balance in Astronauts Performing Jumps, Walking and Quiet Stance Following Spaceflight

Introduction: Both balance and locomotor ataxia is severe in astronauts returning from spaceflight with serious implications for unassisted landings. As a part of an ongoing effort to demonstrate the functional significance of the postflight ataxia problem our laboratory has evaluated jumping, walking heel-to-toe and quite stance balance immediately following spaceflight. Methods: Six astronauts from 12-16 day flights and three from 6-month flights were asked to perform three self-initiated two-footed jumps from a 30-cm-high platform, walking for 10 steps (three trials) placing the feet heel to toe in tandem, arms folded across the chest and the eyes closed, and lastly, recover from a simulated fall by standing from a prone position on the floor and with eyes open maintain a quiet stance for 3 min with arms relaxed along the side of the body and feet comfortably positioned on a force plate. Crewmembers were tested twice before flight, on landing day (short-duration), and days 1, 6, and 30 following all flight durations. Results/Conclusions: Many of astronauts tested fell on their first postflight jump but recovered by the third jump showing a rapid learning progression. Changes in take-off strategy were clearly evident in duration of time in the air between the platform and the ground (significant reduction in time to land), and also in increased asymmetry in foot latencies on take-off postflight. During the tandem heel-to-toe walking task there was a significant decrease in percentage of correct steps on landing day (short-duration crew) and on first day following landing (long-duration) with only partial recovery the following day. Astronauts for both short and long duration flight times appeared to be unaware of foot position relative to their bodies or the floor. During quite stance most of crewmembers tested exhibited increased stochastic activity (larger short-term COP diffusion coefficients postflight in all planes and increases in mean sway speed).

Reschke, Millard F.↗
NASA NTRS2010

Meridional Distribution of CH3C2H and C4H2 in Saturn's Stratosphere from CIRS/Cassini Limb and Nadir Observations

Limb and nadir spectra acquired by Cassini/CIRS (Composite InfraRed Spectrometer) are analyzed in order to derive, for the first time, the meridional variations of diacetylene (C4H2) and methylacetylene (CH3C2H) mixing ratios in Saturn's stratosphere, from 5 hPa up to 0.05 hPa and 80 deg S to 45 deg N. We find that the C4H2 and CH3C2H meridional distributions mimic that of acetylene (C2H2), exhibiting small-scale variations that are not present in photochemical model predictions. The most striking feature of the meridional distribution of both molecules is an asymmetry between mid-southern and mid-northern latitudes. The mid-southern latitudes are found depleted in hydrocarbons relative to their northern counterparts. In contrast, photochemical models predict similar abundances at north and south mid-latitudes. We favor a dynamical explanation for this asymmetry, with upwelling in the south and downwelling in the north, the latter coinciding with the region undergoing ring shadowing. The depletion in hydrocarbons at mid-southern latitudes could also result from chemical reactions with oxygen-bearing molecules. Poleward of 60 deg S, at 0.1 and 0.05 hPa, we find that the CH3C2H and C4H2 abundances increase dramatically. This behavior is in sharp contradiction with photochemical model predictions, which exhibit a strong decrease towards the south pole. Several processes could explain our observations, such as subsidence, a large vertical eddy diffusion coefficient at high altitudes, auroral chemistry that enhances CH3C2H and C4H2 production, or shielding from photolysis by aerosols or molecules produced from auroral chemistry. However, problems remain with all these hypotheses, including the lack of similar behavior at lower altitudes. Our derived mean mixing ratios at 0.5 hPa of (2.4 +/- 0.3) 10(exp -10) for C4H2 and of (1.1 +/- 0.3) 10(exp -9) for CH3C2H are compatible with the analysis of global-average ISO observations performed by Moses et al. Finally, we provide values for the ratios [CH3C2H]/[C2H2] and [C4H2]/[C2H2] that can constrain the coupled chemistry of these hydrocarbons.

Guerlet, Sandrine↗
NASA NTRS2010

Ablation, Thermal Response, and Chemistry Program for Analysis of Thermal Protection Systems

In previous work, the authors documented the Multicomponent Ablation Thermochemistry (MAT) and Fully Implicit Ablation and Thermal response (FIAT) programs. In this work, key features from MAT and FIAT were combined to create the new Fully Implicit Ablation, Thermal response, and Chemistry (FIATC) program. FIATC is fully compatible with FIAT (version 2.5) but has expanded capabilities to compute the multispecies surface chemistry and ablation rate as part of the surface energy balance. This new methodology eliminates B' tables, provides blown species fractions as a function of time, and enables calculations that would otherwise be impractical (e.g. 4+ dimensional tables) such as pyrolysis and ablation with kinetic rates or unequal diffusion coefficients. Equations and solution procedures are presented, then representative calculations of equilibrium and finite-rate ablation in flight and ground-test environments are discussed.

Milos, Frank S.↗
NASA NTRS2011

A Simple Postflight Measure of Postural Atania in Astronauts

Astronauts returning from space flight universally present with postural ataxia. Throughout the Space Shuttle Program, measurement of ataxia has concentrated on sway in the anterior-posterior (AP) plane. The current investigation, as a part of a larger functional study, concentrated on characterizing postural instability using dynamic stabilographic sway patterns in both the AP and medial-lateral (ML) planes. To accomplish this goal, six astronauts from short-duration (Shuttle) and three from long-duration (ISS) flights were required to recover from a simulated fall. Subjects with eyes open, wearing running shoes lay prone on the floor for 2 minutes and then quickly stood up, maintained a quiet stance for 3 minutes, arms relaxed along the side of the body, and feet comfortably placed on the force plate. Crewmembers were tested twice before flight, on landing day (Shuttle only), and 1, 6, and 30 days after flight. Anterior-posterior and ML center-of-pressure (COP) coordinates were calculated from the ground reaction forces collected at 500 Hz. The 3-minute quiet stance trial was broken into three 1-minute segments for stabilogram diffusion analysis. A mean sway speed (rate of change of COP displacement) was also calculated as an additional postural stability parameter. While there was considerable variation, most of crewmembers tested exhibited increased stochastic activity evidenced by larger short-term COP diffusion coefficients postflight in both the AP and ML planes, suggesting significant changes in postural control mechanisms, particularly control of lower limb muscle function. As expected, postural instability of ISS astronauts on the first day postflight was similar to that of Shuttle crewmembers on landing day. Recoveries of stochastic activity and mean sway speed to baseline levels were typically observed by the 30th day postflight for both long-duration and short-duration crewmembers. Dynamic postural stability characteristics obtained in this low-impact study complement the data measured with computerized dynamic posturography.

Reschke, M. F.↗
NASA NTRS2006

Oxygen-Permeable, Hydrophobic Membranes of Silanized alpha-Al2O3

Membranes made of silanized alumina have been prepared and tested as prototypes of derivatized ceramic membranes that are both highly permeable to oxygen and hydrophobic. Improved oxygen-permeable, hydrophobic membranes would be attractive for use in several technological disciplines, including supporting high-temperature aqueousphase oxidation in industrial production of chemicals, oxygenation of aqueous streams for bioreactors, and oxygenation of blood during open-heart surgery and in cases of extreme pulmonary dysfunction. In comparison with organic polymeric oxygen-permeable membranes now commercially available, the derivatized ceramic membranes are more chemically robust, are capable of withstanding higher temperatures, and exhibit higher oxygen-diffusion coefficients.

Atwater, James E.↗
NASA NTRS2011

Solar Drivers of 11-yr and Long-Term Cosmic Ray Modulation

In the current paradigm for the modulation of galactic cosmic rays (GCRs), diffusion is taken to be the dominant process during solar maxima while drift dominates at minima. Observations during the recent solar minimum challenge the pre-eminence of drift: at such times. In 2009, the approx.2 GV GCR intensity measured by the Newark neutron monitor increased by approx.5% relative to its maximum value two cycles earlier even though the average tilt angle in 2009 was slightly larger than that in 1986 (approx.20deg vs. approx.14deg), while solar wind B was significantly lower (approx.3.9 nT vs. approx.5.4 nT). A decomposition of the solar wind into high-speed streams, slow solar wind, and coronal mass ejections (CMEs; including postshock flows) reveals that the Sun transmits its message of changing magnetic field (diffusion coefficient) to the heliosphere primarily through CMEs at solar maximum and high-speed streams at solar minimum. Long-term reconstructions of solar wind B are in general agreement for the approx. 1900-present interval and can be used to reliably estimate GCR intensity over this period. For earlier epochs, however, a recent Be-10-based reconstruction covering the past approx. 10(exp 4) years shows nine abrupt and relatively short-lived drops of B to < or approx.= 0 nT, with the first of these corresponding to the Sporer minimum. Such dips are at variance with the recent suggestion that B has a minimum or floor value of approx.2.8 nT. A floor in solar wind B implies a ceiling in the GCR intensity (a permanent modulation of the local interstellar spectrum) at a given energy/rigidity. The 30-40% increase in the intensity of 2.5 GV electrons observed by Ulysses during the recent solar minimum raises an interesting paradox that will need to be resolved.

Cliver, E. W.↗
NASA NTRS2011

Fermi Large Area Telescope Observations of the Supernova Remnant GS.7-0.1

We present a detailed analysis of the GeV gamma-ray emission toward the supernova remnant (SNR) G8.7-0.1 with the Large Area Telescope (LAT) on board the Fermi Gamma-ray Space Telescope. An investigation of the relationship among G8.7-0.l and the TeV unidentified source HESS J1804-216 provides us with an important clue on diffusion process of cosmic rays if particle acceleration operates in the SNR. The GeV gamma-ray emission is extended with most of the emission in positional coincidence with the SNR G8.7-0.l and a lesser part located outside the western boundary of G8.7-0.l. The region of the gamma-ray emission overlaps spatially-connected molecular clouds, implying a physical connection for the gamma-ray structure. The total gamma-ray spectrum measured with LAT from 200 MeV-100 GeV can be described by a broken power-law function with a break of 2.4 +/- 0.6 (stat) +/- 1.2 (sys) GeV, and photon indices of 2.10 +/- 0.06 (stat) +/- 0.10 (sys) below the break and 2.70 +/- 0.12 (stat) +/- 0.l4 (sys) above the break. Given the spatial association among the gamma rays, the radio emission of G8.7-0.1, and the molecular clouds, the decay of 1IoS produced by particles accelerated in the SNR and hitting the molecular clouds naturally explains the GeV gamma-ray spectrum. We also find that the GeV morphology is not well represented by the TeV emission from HESS J1804-216 and that the spectrum in the GeV band is not consistent with the extrapolation of the TeV gamma-ray spectrum. The spectral index of the TeV emission is consistent with the particle spectral index predicted by a theory that assumes energy-dependent diffusion of particles accelerated in an SNR. We discuss the possibility that the TeV spectrum originates from the interaction of particles accelerated in G8.7-0.1 with molecular clouds, and we constrain the diffusion coefficient of the particles.

Ajello, M.↗
NASA NTRS2012

Electrodeposition of Metals in Microgravity Conditions

Metal electrodeposition may introduce various morphological variations depending on the electrolytic conditions including cell configurations. For liquid electrolytes, a precise study of these deposits may be complicated by convective motion due to buoyancy. Zero-gravity (0-G) condition provided by drop shaft or parabolic flight gives a straightforward mean to avoid this effect: we present here 0-G electrodeposition experiments, which we compare to ground experiments (1-G). Two electrochemical systems were studied by laser interferometry, allowing to measure the concentration variations in the electrolyte: copper deposition from copper sulfate aqueous solution and lithium deposition from an ionic liquid containing LiTFSI. For copper, concentration variations were in good agreement with theory. For lithium, an apparent induction time was observed for the concentration evolution at 1-G: due to this induction time and to the low diffusion coefficient in ionic liquid, the concentration variations were hardly measurable in the parabolic flight 0-G periods of 20 seconds.

Nishikawa, K.↗
NASA NTRS2012

Fermi Large Area Telescope Observations of the Supernova Remnant GS.7-0.1

We present a detailed analysis of the GeV gamma-ray emission toward the supernova remnant (SNR) G8.7-0.1 with the Large Area Telescope (LAT) onboard the Fermi Gamma-ray Space Telescope. An investigation of the relationship among G8.7-0.1 and the TeV unidentified source HESS J1804-216 provides us with an important clue on diffusion process of cosmic rays if particle acceleration operates in the SNR. The GeV gamma-ray emission is extended with most of the emission in positional coincidence with the SNR G8.7-0.1 and a lesser part located outside the western boundary of G8.7-0.1. The region of the gamma-ray emission overlaps spatially-connected molecular clouds, implying a physical connection for the gamma-ray structure. The total gamma-ray spectrum measured with LAT from 200 MeV-100 GeV can be described by a broken power-law function with a break of 2.4 +/- 0.6 (stat) +/- 1.2 (sys) GeV, and photon indices of2.10 +/- 0.06 (stat) +/- 0.10 (sys) below the break and 2.70 +/- 0.12 (stat) +/- 0.14 (sys) above the break. Given the spatial association among the gamma rays, the radio emission ofG8.7-0.1, and the molecular clouds, the decay of pions produced by particles accelerated in the SNR and hitting the molecular clouds naturally explains the GeV gamma-ray spectrum. We also find that the GeV morphology is not well represented by the TeV emission from HESS Jl804-2l6 and that the spectrum in the Ge V band is not consistent with the extrapolation of the TeV gamma-ray spectrum. The spectral index of the TeV emission is consistent with the particle spectral index predicted by a theory that assumes energy-dependent diffusion of particles accelerated in an SNR. We discuss the possibility that the TeV-spectrum originates from the interaction of particles accelerated in G8.7-0.l with molecular clouds, and we constrain the diffusion coefficient of the particles.

Ferrara, E. C.↗
NASA NTRS2014

Badhwar-O'Neill 2011 Galactic Cosmic Ray Model Update and Future Improvements

The Badhwar-O'Neill Galactic Cosmic Ray (GCR) Model based on actual GCR measurements is used by deep space mission planners for the certification of microelectronic systems and the analysis of radiation health risks to astronauts in space missions. The BO GCR Model provides GCR flux in deep space (outside the earth's magnetosphere) for any given time from 1645 to present. The energy spectrum from 50 MeV/n - 20 GeV/n is provided for ions from hydrogen to uranium. This work describes the most recent version of the BO GCR model (BO'11). BO'11 determined the GCR flux at a given time applying an emperical time delay function to past sunspot activity. We describe the GCR measurement data used in the BO'11 update - modern data from BESS, PAMELA, CAPRICE, and ACE emphasized more than the older balloon data used for the previous BO model (BO'10). We look at the GCR flux for the last 24 solar minima and show how much greater the flux was for the cycle 24 minimum in 2010. The BO'11 Model uses the traditional, steady-state Fokker-Planck differential equation to account for particle transport in the heliosphere due to diffusion, convection, and adiabatic deceleration. It assumes a radially symmetrical diffusion coefficient derived from magnetic disturbances caused by sunspots carried outward by a constant solar wind. A more complex differential equation is now being tested to account for particle transport in the heliosphere in the next generation BO model. This new model is time-dependent (no longer a steady state model). In the new model, the dynamics and anti-symmetrical features of the actual heliosphere are accounted for so emperical time delay functions will no longer be required. The new model will be capable of simulating the more subtle features of modulation - such as the Sun's polarity and modulation dependence on gradient and curvature drift. This improvement is expected to significantly improve the fidelity of the BO GCR model. Preliminary results of its performance will be presented.

O'Neill, Pat M.↗
NASA NTRS2014

Badhwar-O'Neill 2011 Galactic Cosmic Ray Model Update and Future Improvements

The Badhwar-O'Neill Galactic Cosmic Ray (GCR) Model based on actual GR measurements is used by deep space mission planners for the certification of micro-electronic systems and the analysis of radiation health risks to astronauts in space missions. The BO GCR Model provides GCR flux in deep space (outside the earth's magnetosphere) for any given time from 1645 to present. The energy spectrum from 50 MeV/n-20 GeV/n is provided for ions from hydrogen to uranium. This work describes the most recent version of the BO GCR model (BO'11). BO'11 determines the GCR flux at a given time applying an empirical time delay function to past sunspot activity. We describe the GCR measurement data used in the BO'11 update - modern data from BESS, PAMELA, CAPRICE, and ACE emphasized for than the older balloon data used for the previous BO model (BO'10). We look at the GCR flux for the last 24 solar minima and show how much greater the flux was for the cycle 24 minimum in 2010. The BO'11 Model uses the traditional, steady-state Fokker-Planck differential equation to account for particle transport in the heliosphere due to diffusion, convection, and adiabatic deceleration. It assumes a radially symmetrical diffusion coefficient derived from magnetic disturbances caused by sunspots carried onward by a constant solar wind. A more complex differential equation is now being tested to account for particle transport in the heliosphere in the next generation BO model. This new model is time-dependent (no longer a steady state model). In the new model, the dynamics and anti-symmetrical features of the actual heliosphere are accounted for so empirical time delay functions will no longer be required. The new model will be capable of simulating the more subtle features of modulation - such as the Sun's polarity and modulation dependence on the gradient and curvature drift. This improvement is expected to significantly improve the fidelity of the BO GCR model. Preliminary results of its performance will be presented.

O'Neill, Pat M.↗
NASA NTRS2016

Simulation of a Rapid Dropout Event for Highly Relativistic Electrons with the RBE Model

A flux dropout is a sudden and sizable decrease in the energetic electron population of the outer radiation belt on the time scale of a few hours. We simulated a flux dropout of highly relativistic 2.5 MeV electrons using the Radiation Belt Environment model, incorporating the pitch angle diffusion coefficients caused by electromagnetic ion cyclotron (EMIC) waves for the geomagnetic storm events of 23-26 October 2002. This simulation showed a remarkable decrease in the 2.5 MeV electron flux during main phase of the storm, compared to those without EMIC waves. This decrease was independent of magnetopause shadowing or drift loss to the magnetopause. We suggest that the flux decrease was likely to be primarily due to pitch angle scattering to the loss cone by EMIC waves. Furthermore, the 2.5 MeV electron flux calculated with EMIC waves correspond very well with that observed from Solar Anomalous and Magnetospheric Particle EXplorer spacecraft. EMIC wave scattering is therefore likely one of the key mechanisms to understand flux dropouts. We modeled EMIC wave intensities by the Kp index. However, the calculated dropout is a several hours earlier than the observed one. We propose that Kp is not the best parameter to predict EMIC waves.

Kang, S-B.↗
NASA NTRS2018

Precipitating Electron Energy Flux and Characteristic Energies in Jupiter's Main Auroral Region as Measured by Juno/JEDI

The relationship between electron energy flux and the characteristic energy of electron distributions in the main auroral loss cone bridges the gap between predictions made by theory and measurements just recently available from Juno. For decades such relationships have been inferred from remote sensing observations of the Jovian aurora, primarily from the Hubble Space Telescope, and also more recently from Hisaki. However, to infer these quantities, remote sensing techniques had to assume properties of the Jovian atmospheric structure - leading to uncertainties in their profile. Juno's arrival and subsequent auroral passes have allowed us to obtain these relationships unambiguously for the first time, when the spacecraft passes through the auroral acceleration region. Using Juno /Jupiter Energetic particle Detector Instrument (JEDI), an energetic particle instrument, we present these relationships for the 30-kiloelectronvolts to 1-megaelectronvolts electron population. Observations presented here show that the electron energy flux in the loss cone is a nonlinear function of the characteristic or mean electron energy and supports both the predictions from Knight (1973, https://doi.org/10.1016/0032-0633(73)90093-7) and magnetohydrodynamic turbulence acceleration theories (e.g., Saur et al., 2003, https://doi.org/10.1029/2002GL015761). Finally, we compare the in situ analyses of Juno with remote Hisaki observations and use them to help constrain Jupiter's atmospheric profile. We find a possible solution that provides the best agreement between these data sets is an atmospheric profile that more efficiently transports the hydrocarbons to higher altitudes. If this is correct, it supports the previously published idea (e.g., Parkinson et al., 2006, https://doi.org/10.1029/2005JE002539) that precipitating electrons increase the hydrocarbon eddy diffusion coefficients in the auroral regions.

Auroral↗
NASA NTRS2019

Planetary Boundary Layer Height from AIRS, MERRA-2, and GPS Radio Occultation Data Products at NASA GES DISC, and Insights from Their Profiles Intercomparison

The NASA Goddard Earth Sciences Data and Information Services Center (GES DISC) provides archive and distribution services for several data products in the Planetary Boundary Layer (PBL) category. As a new variable added to the Atmospheric Infrared Sounder (AIRS) Version 6 support product, the PBL height from AIRS is derived based on the gradients of the retrieved relative humidity profile, and provides the atmospheric pressure at the top of the PBL over the ocean. The GES DISC also hosts the Modern-Era Retrospective analysis for Research and Applications-2 (MERRA-2) product generated by the Goddard Earth Observing System Model Version 5 (GEOS-5) data assimilation system. The PBL height from MERRA-2 is based on the total eddy diffusion coefficient of heat. The monthly PBL height has been made available in the Giovanni system (Giovanni is a Web-based application developed by the GES DISC providing a simple and intuitive way to visualize, analyze, and access vast amounts of Earth science remote sensing data). Recently, the GES DISC began serving the global PBL height climatology product derived from the COSMIC/FORMOSAT-3 and TerraSAR-X Global Positioning System (GPS) radio occultation (RO) measurements from June 2006 to December 2015. In a previous study, we presented the monthly PBL height data from AIRS and MERRA-2 and demonstrated the GES DISC services which support data intercomparison, such as access, plotting, sub-setting, regridding, and generation of a multi-year monthly mean. We also provided intercomparison results, and found that different PBL height definitions contributed to significant differences of PBL height values between AIRS and MERRA-2. In this work, we present the 10-year seasonal climatologies from the AIRS, MERRA-2 and GPS-RO. We also used the cross section and vertical profile services in Giovanni to display and analyze the vertical atmosphere structure over regions where the PBL height derived from the AIRS and MERRA-2 are quite different. The examination of the AIRS and MERRA-2 three-dimensional data found that the relative humidity profiles had larger differences than the temperature profiles. The MERRA-2 gives more details than the AIRS for the vertical distribution of the humidity.

Ding, Feng↗
NASA NTRS2020

Ion Channels – From Structure to Electrophysiology and Back

A reliable way to establish whether our understanding of a channel is satisfactory is to reproduce its measured ionic conductance over a broad range of applied voltages in computer simulations. In molecular dynamics (MD), this can be done by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. Since this approach is computationally very expensive, we have developed a markedly more efficient alternative in which MD is combined with the electrodiffusion (ED) equation. In this approach, the assumptions of the ED equation can be rigorously tested, and the precision and consistency of the calculated conductance can be determined. We have demonstrated that the full current/voltage dependence and the underlying free energy profile for a simple channel can be reliably calculated from equilibrium or non-equilibrium MD simulations at a single voltage. Free energy profiles can be obtained from non-equilibrium simulations without a loss of accuracy even without the knowledge of diffusion coefficient. To carry out MD simulations, a structural model of a channel has to be assumed, which is an important constraint, considering that high-resolution structures are available for only very few simple channels. If the comparison of calculated ionic conductance with electrophysiological data is satisfactory, it greatly increases our confidence that the structure and the function are described sufficiently accurately. We examined the validity of the ED for several channels embedded in phospholipid membranes - four naturally occurring channels: trichotoxin, alamethicin, p7 from hepatitis C virus (HCV) and Vpu from the HIV-1 virus, a synthetic, hexameric channel, formed by a 21-residue peptide that contains only leucine and serine and a bacterial pentameric ligand-gated ion channel, GLIC. All these channels mediate transport of potassium and chloride ions. It was found that the ED equation is satisfactory for these systems. In some of them, experimental and calculated electrophysiological properties are in good agreement, whereas in others there are strong indications that the structural models are incorrect.

Pohorille, Andrew↗