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NASA NTRS1994

Chondrule remelting: Evidence from coarse-grained chondrule rims and compound chondrules

The meteorites that best preserve the nebular record are the type 3 ordinary (OC) and carbonaceous chondrites; their major components include chondrules and chondrule fragments, refractory and mafic inclusions, FeO-rich silicate matrix material. Many chondrules are surrounded by nms; these can be divided into two major types: (1) fine-grained rims, which are composed of matrix material; and (2) igneous or coarse-grained rims, which have igneous textures and larger, less-ferroan mafic silicate grains. Fine-grained rims surround most of the chondrules in the least-equilibrated type 3 ordinary and carbonaceous chondrites. They were most likely derived via collapse of clumps of nebular dust that accreted around coarse objects such as chondrules and inclusions. Coarse-grined or igneous rims surround approximately 10% of the chondrules in type 3 OC and approximately 50% of the chondrules in CV3 chondrites as well as some chondrule fragments and isolated mineral grains. They probably formed by partly melting finer-grained dust-rich precursors and admixed chondrule fragments.

Rubin, A. E.↗
NASA NTRS1995

Fission foil detector calibrations with high energy protons

Fission foil detectors (FFD's) are passive devices composed of heavy metal foils in contact with muscovite mica films. The heavy metal nuclei have significant cross sections for fission when irradiated with neutrons and protons. Each isotope is characterized by threshold energies for the fission reactions and particular energy-dependent cross sections. In the FFD's, fission fragments produced by the reactions are emitted from the foils and create latent particle tracks in the adjacent mica films. When the films are processed surface tracks are formed which can be optically counted. The track densities are indications of the fluences and spectra of neutrons and/or protons. In the past, detection efficiencies have been calculated using the low energy neutron calibrated dosimeters and published fission cross sections for neutrons and protons. The problem is that the addition of a large kinetic energy to the (n,nucleus) or (p,nucleus) reaction could increase the energies and ranges of emitted fission fragments and increase the detector sensitivity as compared with lower energy neutron calibrations. High energy calibrations are the only method of resolving the uncertainties in detector efficiencies. At high energies, either proton or neutron calibrations are sufficient since the cross section data show that the proton and neutron fission cross sections are approximately equal. High energy proton beams have been utilized (1.8 and 4.9 GeV, 80 and 140 MeV) for measuring the tracks of fission fragments emitted backward and forward.

Benton, E. V.↗
NASA NTRS1994

The evolution of enstatite and chondrules in unequilibrated enstatite chondrites: Evidence from iron-rich pyroxene

FeO-rich (Fs(sub 6)-34) pyroxene lacking cathodoluminescence (CL), hereafter black pyroxene, is a major constituent of some of the chondrules and fragments in unequilibrated (type 3) enstatite chondrites (UECs). It contains structurally oriented zones of Cr-, Mn-, V-rich, FeO-poor enstatite with red CL, associated with mm-sized blebs of low-Ni, Fe-metal and, in some cases, silica. These occurrences represent clear evidence of pyroxene reduction. The black pyroxene is nearly always rimmed by minor element (Cr, Mn, V)-poor enstatite having a blue CL. More commonly, red and blue enstatites, unassociated with black pyroxene, occur as larger grains in chondrules and fragments, and these constitute the major silicate phases in UECs. The rare earth element (REE) abundance patterns of the black pyroxene are LREE-depleted. The blue enstatite rims, however, have a near-flat to LREE-enriched pattern, approx. 0.5-4x chondritic. The petrologic and trace element data indicate that the black pyroxene is from an earlier generation of chondrules that formed in a nebular region that was more oxidizing than that of the enstatite chondrites. Following solidification, these chondrules experienced a more reducing nebular environment and underwent reduction. Some, perhaps most, of the red enstatite that is common throughout the UECs may be the product of solid-state reduction of black pyroxene. The blue enstatite rims grew onto the surfaces of the black pyroxene and red enstatite as a result of condensation from a nebular gas. The evolutionary history of some of the enstatite and chondrules in enstatite chondrites can be expressed in a four-stage model that includes: Stage 1. Formation of chondrules in an oxidizing nebular environment. Stage 2. Solid-state reduction of the more oxidized chondrules and fragments to red enstatite in a more reducing nebular environment. Stage 3. Formation of blue enstatite rims on the black pyroxene as well as on the red enstatite. Stage 4. Reprocessing, by various degrees of melting, of many of the earlier-formed materials.

Weisberg, Michael K.↗
NASA NTRS1993

Carbonaceous chondrite clasts in the howardites Bholghati and EET87513

Twenty-two carbonaceous chondrite clasts from the two howardites Bholghati and EET87513 were analyzed. Clast N from EET87513 is a fragment classified as CM2 material on the basis of texture, bulk composition, mineralogy, and bulk O isotopic composition. Carbonaceous chondrite clasts from Bholghati, for which less data are available because of their small size, can be divided into two petrologic types: C1 and C2. C1 clasts are composed of opaque matrix with rare coarse-grained silicates as individual mineral fragments; textures resemble CI meteorites and some dark inclusions from CR meteorites. Opaque matrix is predominantly composed of flaky saponite; unlike typical CI and CR meteorites, serpentine is absent in the samples we analyzed. C2 clasts contain chondrules, aggregates, and individual fragments of coarse-grained silicates in an opaque matrix principally composed of saponite and anhydrous ferromagnesian silicates with flaky textures similar to phyllosilicates. These anhydrous ferromagnesian silicates are interpreted as the product of heating of pre-existing serpentine. The carbonaceous chondrite clasts we have studied from these two howardites are, with one notable exception (clast N from EET87513), mineralogically distinct from typical carbonaceous chondrites. However, these clasts have very close affinities to carbonaceous chondrites and have also experienced thermal metamorphism and aqueous alteration, but to different degrees.

Buchanan, P. C.↗
NASA NTRS1993

The thermal history of interplanetary dust particles collected in the Earth's stratosphere

Fragments of 24 individual interplanetary dust particles (IDPs) collected in the Earth's stratosphere were obtained from NASA's Johnson Space Center collection and subjected to pulse-heating sequences to extract He and Ne and to learn about the thermal history of the particles. A motivation for the investigation was to see if the procedure would help distinguish between IDPs of asteroidal and cometary origin. The use of a sequence of short-duration heat pulses to perform the extractions is an improvement over the employment of a step-heating sequence, as was used in a previous investigation. The particles studied were fragments of larger parent IDPs, other fragments of which, in coordinated experiments, are undergoing studies of elemental and mineralogical composition in other laboratories. While the present investigation will provide useful temperature history data for the particles, the relatively large size of the parent IDPs (approximately 40 micrometers in diameter) resulted in high entry deceleration temperatures. This limited the usefulness of the study for distinguishing between particles of asteroidal and cometary origin.

Nier, A. O.↗
NASA NTRS1994

Origin of dark clasts in the Acfer 059/El Djouf 001 CR2 chondrite

The ten specimens of the paired Acfer 059/El Djouf 001 CR2 chondrite contain abundant lithic fragments which we refer to as dark clasts. Petrological and mineralogical studies reveal that they are not related to the CR2 host meteorite but are similar to dark clasts in other CR2 chondrites. Dark clasts consist of chondrule and mineral fragments, phyllosilicate fragments and clusters, magnetite, sulfides and accessory phases, embedded into a very fine-grained, phyllosilicate-rich matrix. Magnetite has morphologies known from CI chondrites: spherules, framboids and platelets. Average abundances of major elements in the dark clasts are mostly in the range of both CR and CV chondrites, but strong depletions in Na and S are apparent. Oxygen isotopic compositions of two dark clasts suggest relationships to type 3 carbonaceous chondrites and dark inclusions in Allende. The dark clasts are clearly different in texture and mineralogical compositions from the host matrix of Acfer 059/El Djouf 001. Therefore, these dark clasts are xenoliths and are quite unlike the Acfer 059/El Djouf 001 CR2 host meteorite. We suggest that dark clasts accreted at the same time with all other components during the formation of Acfer 059/El Djouf 001 whole rock.

Endreb, M.↗
NASA NTRS1995

Dust as the cause of spots on Jupiter

The long-lived spots caused by the impact of fragments of Comet S-L 9 on Jupiter can be understood if clouds of dust are produced by the impact. These clouds reside in the stratosphere, where they absorb visible light that would ordinarily reflect from the cloud deck below, and reflect radiation at infrared wavelengths that would ordinarily be absorbed by atmospheric methane. Here we show that, provided that the nucleus of a fragment is composed substantially of silicates and has a diameter greater than about 0.4 km, dust in the required amounts will condense from the hot gas composed of cometary and Jovian material ejected from the site where the fragment entered, and the dust will be suspended in the stratosphere for long periods. Particles about 1 micron in radius can explain both the optical properties and longevities of the spots. According to our model, a silicate band should be present in the 10 - micron spectra of the spots.

Field, G. B.↗
NASA NTRS1994

Preimpact characterization of Comet P/Shoemaker-Levy 9

At McDonald Observatory, we have undertaken a major program of observation of Comet P/Shoemaker-Levy 9 in order to charcterize the dynamics and physical make-up of the fragments prior to their disappearance in July 1994 when they collide with Jupiter. Obserations have included astrometry, photometry, and spectroscopy. Our astrometric observations have been important for deriving accurate orbits for the individual fragments. With the photometry, we have derived (B-V) and (V-R) colors for a number of fragemnts. We show that they are slightly redder than the Sun in (B-V) and similar to the Sun in (V-R); they may show differences in colors for the individual fragments. We detected no gas with our spectroscopic observations and have derived sensitive upper limits on the quantity of gas. Our observations are consistent with the parent being a comet, as classified, but cannot rule out certain types of asteroids as progenitors.

Cochran, Anita L.↗
NASA NTRS1996

Overview of nuclear fragementation models and needs

It has been known for some time that adequate assessment of spacecraft requirements and concomitant estimates of astronaut radiation exposures from galactic cosmic radiation requires accurate, quantitative methods for characterizing these radiation fields as they pass through thick absorbers. The main nuclear interaction processes involved are nuclear elastic an inelastic collisions, and nuclear breakup (fragmentation) and electromagnetic dissociation (EMD). Nuclear fragmenation and EMD are important because they alter the elemental and isotopic composition of the transported radiation fields. At present, there is no suitable accurate theory for predicting nuclear fragmentation cross sections for all collision pairs and energies of interest in space radiation protection. Typical cross-section differences between theory and experiment range from about 25 percent to a factor of two. The resulting errors in transported flux, for high linear energy transfer (LET) particles, are compared to these cross-sections errors. In this overview, theoretical models of heavy ion fragmentation currently used to generate input data bases for cosmic-ray transport and shielding codes are reviewed. Their shortcomings are discussed. Further actions needed to improve their accuracy and generality are presented.

Townsend, L. W.↗
NASA NTRS1995

A Simple Model for the Light Curve Generated by a Shoemaker-Levy 9 Impact

The impact of a typical Shoemaker-Levy 9 fragment produced three light peaks as seen from Earth. The first peak is related to the entry of the fragment into the Jovian atmosphere. The second peak occurs when the exploding fireball rises above Jupiter's limb into direct view from Earth. The third peak, much the brightest, occurs when the ejecta plume falls back on the atmosphere. By contrast, Galileo, which had a direct view of the impacts, saw two peaks, one at entry, and one at plumefall. Here we present a simple, highly idealized model of a ballistic plume, which we then use to fit the observed light curve of the R impact as recorded at Mauna Kea and Mount Palomar. From the light curve we find that the nominal R fragment had diameter 450-500 m and mass approx. 2-3 x 10(exp 13) g. The uncertainty in the mass is probably about a factor of 3, with a smaller event more likely than a larger one.

Zahnle, Kevin↗
NASA NTRS1995

The Grain Structure of Castings: Some Aspects of Modelling

The efficacy of the modelling of the solidification of castings is typically tested against observed cooling curves and the final grain structures and sizes. Without thermo solutal convection, equiaxed grain formation is promoted by introduction of heterogeneous substrates into the melt, as grain refiners. With efficient thermo solutal convection, dendrite fragments from the mushy zone can act as an intrinsic source of equiaxed grains and resort to grain refining additions is unnecessary. The mechanisms of dendrite fragmentation and transport of these fragments are briefly considered.

Hellawell, A.↗
NASA NTRS1997

Meteorite Infall and Transport in Antarctica: An Analysis of Icefields as Accumulation Surfaces

Over 10,000 meteorite fragments have been collected on only a dozen or so small icefields in Antarctica. The terrestrial history of these meteorites is important, both from the perspective of the effects of their ambient environment on the meteorites themselves, and on the information that can be derived in relation to ice flow and ice stability over periods of time up to 1 million years. We discuss the relative importance of meteorite infall, and ice and aeolian transport in creating meteorite accumulations and the importance of ice and aeolian transport and weathering in removing meteorites at various icefields in Antarctica. The present analysis is confined to equibrated ordinary chondrites. We use the natural thermoluminescence (TL) to to examine the effects of weathering. Natural TL is used in combination with size analysis to gauge the effects of aeolian transport. Some icefields, especially the Lewis Cliff Ice Tongue, are dominated by wind-transported fragments, while others, including the Far Western field at Allan Hills, have lost fragments. It appears that most Antarctic icefields preserve meteorite collections on time scales of a few tens of thousands of years.

Benoit, P. H.↗
NASA NTRS1997

New Potential Sources for Black Onaping Carbon

One intriguing and important issue of the Sudbury Structure concerns the source of the relatively large amount of C in the Onaping Formation Black member. This dilemma was recently addressed, and the conclusion was reached that an impactor could not have delivered all of the requisite C. Becker et al. have suggested that much of the C came from the impactor and reported the presence of interstellar He "caged" inside some fullerenes that may have survived the impact. So, conceivably, the C inventory in the Sudbury Structure comes from both target and impactor materials, although the known target rocks have little C. We discuss here the possibility of two terrestrial sources for at least some of the C: (1) impact evaporation/dissociation of C from carbonate target rocks and (2) the presence of heretofore-unrecognized C-rich (up to 26 wt%) siliceous "shale," fragments, which are found in the upper, reworked Black member. Experimental: Hypervelocity impact of a 0.635-diameter Al projectile into dolomite at 5.03 km/s (performed at the Ames Research Center vertical gun range) produced a thin, black layer (= 0.05 mm thick) that partially lined the crater and coated impactor remnants. Scanning electronic microscope (SEM) imagery shows this layer to be spongelike on a submicron scale and Auger spectroscopic analyses yield: 33% C, 22% Mg, 19% 0, and 9% Al (from the projectile). Elemental mapping shows that all of the available 0 is combined with Ca and Mg, Al is not oxidized, and C is in elemental form. Dissociation efficiency of C from CO2 is estimated to be <10% of crater volume. Raman spectroscopy indicates that the C is highly disorganized graphite. Another impact experiment [4] also produced highly disordered graphite from a limestone target (reducing collector), in addition to small amounts of diamond/lonsdaleite/chaoite (oxidizing collector). These experiments confirm the reduction of C from carbonates in impact vapor plumes. Observational: SEM observations and microprobe analyses of small, black shalelike inclusions in the upper Black Onaping indicate high C contents (7-26 wt% avg. = 16%). They contain mostly quartz and carbonaceous matter with small amounts of altered K-feldspar, clays, Fe oxide, and a sulfide. No evidence of shock is seen in quartz, and overall characteristics indicate a natural, lightly metamorphosed carbonaceous shale or mudstone that probably existed as a preimpact rock in the target region and distal fragments washed in during early crater filling. Fragments range in size from tens of microns to cm and increase in abundance in the upper Black toward the Onwatin contact, although their distribution is highly irregular. This increase corresponds to an increase in "organic" C with increasingly negative delta-13 C values and S, together with a decrease in fullerene abundance. In addition, we have found soot in acid-demineralized residues of the Onwatin but not in the Onaping samples. These data could be consistent with impact plume and atmospheric chemical processes, with possible diageneric ovedays. We are analyzing carbonaceous fractions of the Onaping and Onwatin to determine diagnostic C isotopic signatures Analyses by Whitehead et al. on bulk samples revealed no definitive source or processes, although delta-13 C values for "organic" C overlapped those for some meteorites. Discussion: If impact evaporation of Sudbury target carbonates did occur, then where are the carbonates? Distal carbonate (limestone/dolostone) exposures of the Espanola Formation (Huronian Supergroup) are generally thin-bedded, although remnants that partially encompass the Sudbury Crater are variable in thickness and may locally reach 250 m . If a carbonate thickness of 100-200 in existed at the target site, then copious amounts of C could have been reduced by impact processing of carbonates and also C-shale, depending on the efficiency of the processing and the amount of postimpact oxidation. Conclusion: The Sudbury crater offers a unique opportunity to study preserved characteristics of immediate carbonaceous fallback matter and particles of short-term residency in the impact plume as well as dust/aerosols from postimpact atmospheric processing.

Bunch, T. E.↗
NASA NTRS1999

Space Weathering in the Fine Size Fractions of Lunar Soils: Soil Maturity Effects

The effects of space weathering on the optical properties of lunar materials have been well documented. These effects include a reddened continuum slope, lowered albedo, and attenuated absorption features in reflectance spectra of lunar soils as compared to finely comminuted rocks from the same Apollo sites. However, the regolith processes that cause these effects are not well known, nor is the petrographic setting of the products of these processes fully understood. A Lunar Soil Characterization Consortium has been formed with the purpose of systematically integrating chemical and mineralogical data with the optical properties of lunar soils. Understanding space-weathering effects is critical in order to fully integrate the lunar sample collection with remotely-sensed data from recent robotic missions (e.g., Lunar Prospector, Clementine, and Galileo) We have shown that depositional processes (condensation of impact-derived vapors, sputter deposits, accreted impact material, e.g., splash glass, spherules, etc.) are a major factor in the modification of the optical surfaces of lunar regolith materials. In mature soils, it is the size and distribution of the nanophase metal in the soil grains that has the major effect on optical properties. In this report, we compare and contrast the space-weathering effects in an immature and a mature soil with similar elemental compositions. For this study, we analyzed <10 micron sieve fractions of two Apollo 17 soils, 79221 (mature, Is/FeO = 81) and 71061 (immature, Is/FeO = 14). Details of the sieving procedures and allocation scheme are given else where. The results of other detailed chemical, mineralogical, and spectroscopic analyses of these soil samples are reported elsewhere. A representative sample of each soil was embedded in low-viscosity epoxy, and thin sections (about 70nm thick) were obtained through ultra microtomy. The thin sections used for these analyses typically contained cross sections of up to 500 individual grains. The thin sections were studied using a JEOL 2010 transmission electron microscope (TEM) equipped with a thin window energy-dispersive X-ray (EDX) spectrometer. An individual thin section was selected from each soil, and for each grain in the section we determined (1) the elemental composition by EDX; (2) whether the grain was crystalline or glassy using electron diffraction and darkfield imaging; (3) the presence or absence of rims and accreted material; and (4) the distribution of nanophase Fe where present. Most of the categories are self-evident; however, we divide the agglutinate derived material into agglutinitic glass (glass with approximately the same composition as the bulk soil that contains nanophase Fe with or without vesicles) and agglutinate fragments, which are composed of crystalline grains and agglutinitic glass. Lithic fragments are defined as polymineralic grains with no glass. Pyroxene grains have been divided into high- and low-Ca groups. As expected, there are a number of differences in the petrography of the <10-microns fractions of 79221 and 71061 given the great difference in their respective maturities, but we focus here on two major distinctions: agglutinate content and the number of grains with micropatina. Slightly over 50% of the particles in 79221 consist of agglutinitic glass and agglutinate fragments, while the remainder are predominantly crystalline mineral grains. The agglutinic glass particles contain abundant nanophase Fe and vesicles. Angular particles are rare, with most showing smooth, rounded exteriors, Of the mineral grains analyzed thus far, over 90% of the grains have amorphous rims that contain nanophase Fe (these rims are believed to have formed by vapor deposition and irradiation effects). The nanophase Fe in these rims probably accounts for a significant fraction of the increase in Is/FeO measured in these size fractions. In addition to the rims, the majority of particles also show abundant accreted material in the form of glass splashes and spherules that also contain nanophase Fe. In stark contrast, the surfaces of the mineral grains in the 71061 sample are relatively prisitine, as only about 14% of the mineral grains in the sample exhibited amorphous rims. Furthermore, the mineral particles are more angular and show greater surface roughness than in the mature sample. Accreted material on particle surfaces is rare. Agglutinitic material is a major component of the 71061 sample; however, nanophase Fe and vesicles are not as well developed as in the 79221 sample. It is now recognized that nanophase Fe is probably the main agent in modifying the optical properties of lunar soil grains. The most important result of this study is the observation that in the fine size fractions of mature soils, nearly every grain has nanophase Fe within 100 run of the particle surface. (Additional Information contained in original)

Keller, L. P.↗
NASA NTRS1995

Models of Fallback

The impact of a typical Shoemaker-Levy 9 fragment produced three light peaks as seen from Earth. The first peak is related to the entry of the fragment into the jovian atmosphere. The second peak occurs when the exploding fireball rises above Jupiter's limb into direct view from Earth. The third peak, much the brightest, occurs when the ejecta plume falls back on the atmosphere. Here we present a simple, highly idealized model of a ballistic plume, which we then use to fit the observed light curve of the R impact as recorded at Mauna Kea and Mt.Palomar. The nominal R fragment has diameter 500 m and mass 3x10(sup)13 g, with energy release of 5x10(sup)26 ergs. The largest events were about three times more energetic. These sizes agree with those deduced by Ashaug and Benz from the dynamics of tidal disruption. Chemical products of the reentry shock included the sulfur compounds S2, CS, and CS2. These were emplaced very high in the atmosphere (ca. 100 microbars). The yield of the reduced compounds CS and CS2, coupled with the apparent absence of the oxidized compounds SO and SO2, indicate that the explosions occurred above the jovian water clouds.

Zahnle, Kevin↗
NASA NTRS1999

Analysis of Midlatitude Auroral Emissions Observed During the Impact of Comet Shoemaker-Levy 9 with Jupiter

During the impact of Comet Shoemaker-Levy 9 fragment K on Jupiter observers detected aurora-like emissions near the impact region as well as in the other hemisphere at approximately magnetic conjugate positions equatorward of aurorae latitudes. A number of generation mechanisms were suggested, but investigations of their significance have been hampered by a lack of knowledge about the jovian internal magnetic field, the exact timing, and the geometry of the impact and emission sites. We use the VIP 4 model of the internal magnetic field, high-time-resolution calculations of the fragment K trajectory, and images from the Hubble Space Telescope Wide Field Planetary Camera 2 with advanced processing to reanalyze the relationship between these emissions. The impact location is enclosed to the north and south by two regions of enhanced far-ultraviolet emissions reaching a maximum distance of 18,000 km south of the impact site roughly along the line of the incoming fragment's trajectory. The southern region can be further divided into two subregions, which partly overlap with magnetic projections of two brighter emission regions observed in the northern hemisphere close to the line of footprints of Amalthea. The area of the southern region approximates the area of these projections. No enhanced emissions are found conjugate to the impact site and the northward emission region. The magnetic projections suggest that the Gossamer ring scattered particles coming from the region southward of the impact site and prevented precipitation from the northward region into the northern hemisphere. Particle acceleration by upward accelerating shocks seems feasible to explain the geometry of the southern and northern hemispheric emission regions if we assume that a part of the plume bounced twice and provided enough energy at its second bounce to also generate shock waves.

Bauske, Rainer↗
NASA NTRS2001

Proton Transport

The transport of protons across membranes is an essential process for both bioenergetics of modern cells and the origins of cellular life. All living systems make use of proton gradients across cell walls to convert environmental energy into a high-energy chemical compound, adenosine triphosphate (ATP), synthesized from adenosine diphosphate. ATP, in turn, is used as a source of energy to drive many cellular reactions. The ubiquity of this process in biology suggests that even the earliest cellular systems were relying on proton gradient for harvesting environmental energy needed to support their survival and growth. In contemporary cells, proton transfer is assisted by large, complex proteins embedded in membranes. The issue addressed in this Study was: how the same process can be accomplished with the aid of similar but much simpler molecules that could have existed in the protobiological milieu? The model system used in the study contained a bilayer membrane made of phospholipid, dimyristoylphosphatidylcholine (DMPC) which is a good model of the biological membranes forming cellular boundaries. Both sides of the bilayer were surrounded by water which simulated the environment inside and outside the cell. Embedded in the membrane was a fragment of the Influenza-A M$_2$ protein and enough sodium counterions to maintain system neutrality. This protein has been shown to exhibit remarkably high rates of proton transport and, therefore, is an excellent model to study the formation of proton gradients across membranes. The Influenza M$_2$ protein is 97 amino acids in length, but a fragment 25 amino acids long. which contains a transmembrane domain of 19 amino acids flanked by three amino acids on each side. is sufficient to transport protons. Four identical protein fragments, each folded into a helix, aggregate to form small channels spanning the membrane. Protons are conducted through a narrow pore in the middle of the channel in response to applied voltage. This channel is large enough to contain water molecules. and is normally filled with water. In analogy to the mechanism of proton transfer in some other channels, it has been postulated that protons are translocated along the network of water molecules filling the pore of the channel. This mechanism, however, must involve an additional important step because the channel contains four histidine amino acid residues, one from each of the helices, which are sufficiently large to occlude the pore and interrupt the water network. The histidine residues ensure channel selectivity by blocking transport of small ions, such as sodium or potassium. They have been also implicated in gating protons due to the ability of each histidine to become positively charged by accepting an additional proton. Two mechanisms of gating have been proposed. In one mechanism, all four histidines acquire an additional proton and, due to repulsion between their positive charges, move away from one another, thus opening the channel. The alternative mechanism relies of the ability of protons to move between different atoms in a molecule (tautomerization). Thus, a proton is captured on one side of the gate while another proton is released from the opposite side, and the molecule returns to the initial state through tautomerization. The simulations were designed to test these two mechanisms. Large-scale, atomic-level molecular dynamics simulations of the channel with the histidine residues in different protonation states revealed that all intermediate states of the system involved in the tautomerization mechanism are structurally stable and the arrangement of water molecules in the channel is conducive to the proton transport. In contrast, in the four-protonated state, postulated to exist in the gate-opening mechanism, the electrostatic repulsion between the histidine residues appears to be so large that the channel loses its structural integrity and one helix moves away from the remaining three. Additional information is contained within the original extended abstract.

Pohorille, Andrew↗
NASA NTRS2002

The M2 Proton Channel of Influenza Virus: How Does It Work?

The transport of protons across membranes is an essential process for both bioenergetics of modem cells and the origins of cellular life. All living systems make use of proton gradients across cell walls to convert environmental energy into a high-energy chemical compound, adenosine triphosphate (ATR), synthesized from adenosine diphosphate. ATR, in turn, is used as a source of energy to drive many cellular reactions. The ubiquity of this process in biology suggests that even the earliest cellular systems were relying on proton gradient for harvesting environmental energy needed to support their survival and growth. In contemporary cells, proton transfer is assisted by large, complex proteins embedded in membranes. The issue addressed in this study was: how the same process can be accomplished with the aid of similar, but much simpler molecules that could have existed in the protobiological milieu? The model system used in the study contained a bilayer membrane made of phospholipid, dimyristoylphosphatidylcholine (DMPC), which is a good model of the biological membranes focusing cellular boundaries. Both sides of the bilayer were surrounded by water which simulated the environment inside and outside the cell. Embedded in the membrane was a fragment of the Influenza-A M2 protein and enough sodium counterions to maintain system neutrality. This protein has been shown to exhibit remarkably high rates of proton transport and, therefore, is an excellent model to study the formation of proton gradients across membranes. The Influenza M2 protein is 97 amino acids in length, but a fragment 25 amino acids long, which contains a transmembrane domain of 19 amino acids flanked by 3 amino acids on each side, is sufficient to transport protons. Four identical protein fragments, each folded into a helix, aggregate to form small channels spanning the membrane. Protons are conducted through a narrow pore in the middle of the channel in response to applied voltage. This channel is large enough to contain water molecules, and is normally filled with water. In analogy to the mechanism of proton transfer in some other channels, it has been postulated that protons are translocated along the network of water molecules filling the pore of the channel. This mechanism, however, must involve an additional, important step because the channel contains four histidine amino acid residues, one from each of the helices, which are sufficiently large to occlude the pore and interrupt the water network. The histidine residues ensure channel selectivity by blocking transport of small such as sodium or potassium. They have been also implicated in gating protons due to the ability of each histidine to become positively charged by accepting an additional proton. Two mechanisms of gating have been proposed. In one mechanism, all four histidines acquire an additional proton and, due to repulsion between their positive charges, move away from one another, thus opening the channel. The alternative mechanism relies of the ability of protons to move between different atoms in a molecule (tautomerization). Thus, a proton is captured on one side of the gate while another proton is released from the opposite side, and the molecule returns to the initial state through tautomerization. The simulations were designed to test these two mechanisms. Large-scale, atomic-level molecular dynamics simulations of the channel, in which the histidine residues were in different protonation states revealed that all intermediate states of the system involved in the tautomerization mechanism are structurally stable and the arrangement of water molecules in the channel is conducive to the proton transport. In contrast, in the four-protonated state, postulated to exist in the gate-opening mechanism, the electrostatic repulsion between the histidine residues appears to be so large that the channel looses its structural integrity and one helix moves away from the remaining three. This result indicates that such a mechanism of proton transport is unlikely. The simulations revealed that translocation along a network of water molecules in the channel and tautomerization of the histidine residues in the M2 proteins in the most likely mechanism of proton transport. The results not only explain how a remarkably simple protein system can efficiently aid in the formation of proton gradients across cell walls, but also suggest how this system can be genetically re-engineered to become a directional, reversible proton pump. Such a pump can provide energy to laboratory-built models of simple cellular systems. If they were successfully constructed it would greatly advance our understanding of the beginnings of life and find important applications in medicine and pharmacology.

Pohorille, Andrew↗