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NASA NTRS2023

Design of a Minimal di-Nickel Hydrogenase Peptide

The most ancient processes for energy production in the evolution of life involve the reversible oxidation of molecular hydrogen by hydrogenase. Extant hydrogenase enzymes are complex, comprising hundreds of amino acids and multiple cofactors. We designed a 13 amino acid nickel-binding peptide capable of robustly producing molecular hydrogen from protons under a wide variety of conditions. The peptide forms a di-nickel cluster structurally analogous to a Ni-Fe cluster in [NiFe]-hydrogenase and the Ni-Ni cluster in acetyl-CoA synthase (ACS), two ancient, extant proteins central to metabolism. These experimental results clearly demonstrate that modern enzymes, despite their enormous complexity, likely evolved from simple peptide precursors on early Earth. One Sentence Summary: Small metal-binding peptides were the likely precursors of modern enzymes.

Joshua A. Mancini↗

NASA NTRS1993

Effect of disorder on the optical properties of short period superlattices

The optical properties of disordered short period superlattices are studied using a one-dimensional tight-binding model. A difference vector and disorder structure factor are proposed to characterize the disordered superlattice. The density of states, participation number, and optical absorption coefficients for both ordered and disordered superlattices are calculated as a function of energy. The results show that introduction of disorder into an indirect band gap material enhances the optical transition near the indirect band edge.

Strozier, J. A.↗

NASA NTRS2003

Evolutionary, structural and biochemical evidence for a new interaction site of the leptin obesity protein

The Leptin protein is central to the regulation of energy metabolism in mammals. By integrating evolutionary, structural, and biochemical information, a surface segment, outside of its known receptor contacts, is predicted as a second interaction site that may help to further define its roles in energy balance and its functional differences between humans and other mammals.

Evolution, Molecular↗

NASA NTRS2016

Computational and Experimental Study of Li-doped Ionic Liquids at Electrified Interfaces

We evaluate the influence of Li-salt doping on the dynamics, capacitance, and structure of three ionic liquid electrolytes, [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF4], using molecular dynamics and polarizable force fields. In this respect, our focus is on the properties of the electric double layer (EDL) formed by the electrolytes at the electrode surface as a function of surface potential (Psi). The rates of EDL formation are found to be on the order of hundreds of picoseconds and only slightly influenced by the addition of Li-salt. The EDLs of three electrolytes are shown to have different energy storage capacities, which we relate to the EDL formation free energy. The differential capacitance obtained from our computations exhibits asymmetry about the potential of zero charge and is consistent with the camel-like profiles noted from mean field theories and experiments on metallic electrodes. The introduction of Li-salt reduces the noted asymmetry in the differential capacitance profile. Complementary experimental capacitance measurements have been made on our three electrolytes in their neat forms and with Li-salt. The measurements, performed on glassy carbon electrodes, produce U-like profiles, and Li-salt doping is shown to strongly affect capacitance at high magnitudes of Psi. Differences in the theoretical and experimental shapes and magnitudes of capacitance are rationalized in terms of the electrode surface and pseudocapacitive effects. In both neat and Li-doped liquids, the details of the computational capacitance profile are well described by Psi-induced changes in the density and molecular orientation of ions in the molecular layer closest to the electrode. Our results suggest that the addition of Li+ induces disorder in the EDL, which originates from the strong binding of anions to Li+. An in-depth analysis of the distribution of Li+ in the EDL reveals that it does not readily enter the molecular layer at the electrode surface, preferring instead to be localized farther away from the surface in the second molecular layer. This behavior is validated through an analysis of the free energy of Li+ solvation as a function of distance from the electrode. Free energy wells are found to coincide with localized concentrations of Li+, the depths of which increase with Psi and suggest a source of impedance for Li+ to reach the electrode.

Haskins, Justin B.↗

NASA NTRS2010

Spaceport Performance Measures

Spaceports have traditionally been characterized by performance measures associated with their site characteristics. Measures such as "Latitude" (proximity to the equator), "Azimuth" (range of available launch azimuths) and "Weather" (days of favorable weather) are commonly used to characterize a particular spaceport. However, other spaceport performance measures may now be of greater value. These measures can provide insight into areas of operational differences between competing spaceports and identify areas for improving the performance of spaceports. This paper suggests Figures of Merit (FOMs) for spaceport "Capacity" (number of potential launch opportunities per year and / or potential mass' to low earth orbit (LEO) per year); "Throughput" (actual mass to orbit per year compared to capacity); "Productivity" (labor effort hours per unit mass to orbit); "Energy Efficiency" (joules expended at spaceport per unit mass to orbit); "Carbon Footprint" tons CO2 per unit mass to orbit). Additional FOMS are investigated with regards to those areas of special interest to commercial launch operators, such as "Assignment Schedule" (days required for a binding assignment of a launch site from the spaceport); "Approval Schedule" (days to complete a range safety assessment leading to an approval or disapproval of a launch vehicle); "Affordability" (cost for a spaceport to assess a new launch vehicle); "Launch Affordability" (fixed range costs per launch); "Reconfigure Time" (hours to reconfigure the range from one vehicle's launch ready configuration to another vehicle's configuration); "Turn,Around Time" (minimum range hours required between launches of an identical type launch vehicle). Available or notional data is analyzed for the KSC/CCAFS area and other spaceports. Observations regarding progress over the past few decades are made. Areas where improvement are needed or indicated are suggested.

Finger, G. Wayne↗

NASA NTRS1994

The evolution of energy-transducing systems. Studies with archaebacteria

N-ethylmaleimide (NEM) inhibits the ATPase of H. saccharovorum in a nucleotide protectable manner. The bulk of C-14 NEM is incorporated into subunit one. Cyanogen bromide cleavage of labeled subunit one indicated that NEM bound to a peptide of a Mr of about 8,900. Thus, Cys 262 (H. salinarium numbering) may be the NEM binding site. Cyanogen bromide fragments have been submitted for sequencing. To prove the presence of three Cys residues in subunit one, alkaline cleavage following treatment with NTCB was carried out. Thiol reagents such as p-chloro mercuri phenyl sulfonate also inhibited the ATPase. However, this inhibition was not nucleotide-protectable, suggesting a different location and role for the PCMS-sensitive Cys. The proteolipid which was extracted with chloroform/methanol from the membranes of H. saccharovorum cross-reacted with an antiserum against subunit c (the DCCD-binding protein) of Escherichia coli. Following labeling of membranes from H. saccharovorum with C-14 DCCD under conditions, which inhibited ATP synthesis, the isotope was incorporated into one protein of Mr of about 6,500. Thus, the proteolipid of H. saccharovorum and the DCCD-labeled peptide may be identical. If so, these results suggest that the proteolipid is a component of the membrane sector of an archaeal F-type ATP synthase.

Stan-Lotter, Helga↗

NASA NTRS2003

Structural Basis for "Flip-Flop" Action of Human Pyruvate Dehydrogenase

The derivative of vitamin B1, thiamin pyrophosphate is a cofactor of pyruvate dehydrogenase, a component enzyme of the mitochondrial pyruvate dehydrogenase multienzyme complex that plays a major role in directing energy metabolism in the cell. This cofactor is used to cleave the C(sup alpha)-C(=O) bond of pyruvate followed by reductive acetyl transfer to lipoyl-dihydrolipoamide acetyltransferase. In alpha(sub 2)beta(sub 2)-tetrameric human pyruvate dehydrogenase, there are two cofactor binding sites, each of them being a center of independently conducted, although highly coordinated enzymatic reactions. The dynamic nonequivalence of two, otherwise chemically equivalent, catalytic sites can now be understood based on the recently determined crystal structure of the holo-form of human pyruvate dehydrogenase at 1.95A resolution. The structure of pyruvate dehydrogenase was determined using a combination of MAD phasing and molecular replacement followed by rounds of torsion-angles molecular-dynamics simulated-annealing refinement. The final pyruvate dehydrogenase structure included coordinates for all protein amino acids two cofactor molecules, two magnesium and two potassium ions, and 742 water molecules. The structure was refined to R = 0.202 and R(sub free) = 0.244. Our structural analysis of the enzyme folding and domain assembly identified a simple mechanism of this protein motion required for the conduct of catalytic action.

Ciszak, Ewa↗

NASA NTRS1976

Shielding, the bulk chemical potential, and cohesion in alloys

It is shown that the bulk chemical potential in alloys is intimately related to the spatial dependence of the shielding cloud that results when the electronic charge rearranges itself as one atom type is replaced by another at a given site. Such a relationship fixes the relative energy scale between the alloy and its pure constituents, important in determining the stability of alloys. A correct treatment of shielding is thus essential to quantitative calculations of alloy stability. A model calculation of the bulk chemical potential and cohesion of alloys in the tight-binding approximation is presented as a numerical example. In the course of this investigation a general invariant of an integral over the shielding cloud is derived.

Stern, E. A.↗

NASA NTRS2015

Handheld Fluorescence Resonance Energy Transfer (FRET)-Aptamer Sensor for Bone Markers

Astronauts lose significant bone mass during lengthy space flights. NASA wishes to monitor this bone loss in order to develop nutritional and exercise countermeasures. Operational Technologies Corporation (OpTech) has developed a handheld device that quantifies bone loss in a spacecraft environment. The innovation works by adding fluorescent dyes and quenchers to aptamers to enable pushbutton, one-step bind-and-detect FRET assays that can be freeze-dried, rehydrated with body fluids, and used to quantify bone loss.

Bruno, John G.↗

NASA NTRS2005

Nutrititional Status Assessment of International Space Station Crew Members

Defining optimal nutrient requirements is imperative to ensure crew health on long-duration space exploration missions. To date, nutrient requirement data have been extremely limited because of small sample sizes and difficulties associated with collecting biological samples. In this study, we examined changes in body composition, bone metabolism, hematology, general blood chemistry, and blood levels of selected vitamins and minerals after long-duration (128-195 d) space flight aboard the International Space Station. Crew members consumed an average of 80% of the recommended energy intakes, and on landing day their body weight had decreased (P=0.051). After flight, hematocrit was less, and serum femtin was greater than before flight (P<0.01). Serum iron, ferritin saturation, and transferrin had decreased after flight. The finding that other acute-phase proteins, including ceruloplasmin, retinol binding protein, transthyretin, and albumin were not changed after flight suggests that the changes in iron metabolism may not be strictly due to an inflammatory response. Urinary 8- hydroxy-2'-deoxyguanosine concentration was greater and superoxide dismutase was less after flight, indicating that oxidative damage had increased (P<0.05). Despite the reported use of vitamin D supplements during flight, serum 25-hydroxyvitamin D was significantly decreased after flight (P<0.01). Bone resorption was increased after flight, as indicated by several urinary markers of bone resorption. Bone formation, assessed by serum concentration of bone-specific alkaline phosphatase, was elevated only in crew members who landed in Russia, probably because of the longer time lapse between landing and sample collection. These data provide evidence that bone loss, compromised vitamin D status, and oxidative damage remain critical concerns for long-duration space flight.

Smith, S. M.↗

NASA NTRS1984

Subbarrier absorption in a stationary superlattice

The calculation of the interband absorption coefficient was carried out in the classical case, when the frequency of light was assumed to bind two miniband subbarrier states of different bands. The influence of two dimensional Mott excitons on this absorption was studied and a comparison was made with the experiment. All of these considerations were done taking into account the photon wave vector (the phase spatial heterogeneity). The basic traits of the energy spectra of superlattice semiconductors, their kinetic and optical properties, and possible means of electromagnetic wave intensification were examined. By the density matrix method, a theory of electrical and electromagnetic properties of superlattices was suggested.

Arutyunyan, G. M.↗

NASA NTRS1997

Tensegrity: the architectural basis of cellular mechanotransduction

Physical forces of gravity, hemodynamic stresses, and movement play a critical role in tissue development. Yet, little is known about how cells convert these mechanical signals into a chemical response. This review attempts to place the potential molecular mediators of mechanotransduction (e.g. stretch-sensitive ion channels, signaling molecules, cytoskeleton, integrins) within the context of the structural complexity of living cells. The model presented relies on recent experimental findings, which suggests that cells use tensegrity architecture for their organization. Tensegrity predicts that cells are hard-wired to respond immediately to mechanical stresses transmitted over cell surface receptors that physically couple the cytoskeleton to extracellular matrix (e.g. integrins) or to other cells (cadherins, selectins, CAMs). Many signal transducing molecules that are activated by cell binding to growth factors and extracellular matrix associate with cytoskeletal scaffolds within focal adhesion complexes. Mechanical signals, therefore, may be integrated with other environmental signals and transduced into a biochemical response through force-dependent changes in scaffold geometry or molecular mechanics. Tensegrity also provides a mechanism to focus mechanical energy on molecular transducers and to orchestrate and tune the cellular response.

Review↗

NASA NTRS1981

Theoretical Treatment of the X(sup 1)Sigma(sup +), A(sup 1)Sigma(sup +), and B(sup 1)Pi states of LiH

Ab initio self-consistent-field plus configuration-interaction calculations are reported for the X(sup 1)Sigma(sup +), A(sup 1)Sigma(sup +), and B(sup 1)Pi states of LiH using a 22(sugma)12(pi)7(delta) function Slater basis set. The resulting dissociation energies, with the experimental values in parentheses, are D(sub e)(X(sup 1)Sigma(sup +)) = 19 972 (20288)/ cm, and D(sub e)(A(sup 1)Sigma(sup +)) = 9042 (8682)/ cm, and D(sup e)(B(sup 1)Pi) = 284 (288) /cm. This is the first ab initio treatment to quantitatively account for the binding in the B(sup 1)Pi state. Calculated dipole moments and electronic transition moments for the X(sup 1)Sigma(sup+)-A(sup 1)Sigma(sup +), X(sup 1)Sigma(sup +)-B((sup 1)Pi, and A(sup 1)Sigma(sup +)- B(sup 1)PI band systems are in excellent agreement with existing theoretical and experimental data. Radiative transition probabilities and lifetimes, including both the bound-bound and bound-free contributions, are computed for all vibrational levels of the A(sup 1)Sigma(sup+) and B(sup 1)Pi states. Comparison with previous results using experimentally based potentials provides insight into the sensitivity of the radiative lifetimes to the detailed nature of the uppermost region of the potentials. Our calculated lifetimes for the lower vibrational levels of the A(sup 1)Sigma(sup +) state are within the experimental uncertainty. Our calculated lifetimes for the three vibrational levels of the B(sup 1)Pi state are in excellent agreement with those of Zemke and Stwalley (values in parentheses), increasing with (upsilon)' from 11.3 (11.3) nsec at (upsilon)' = 0, to 17.0 (17.0) nsec at (upsilon)' = 1, and then to 23.5 (24.0) nsec at (upsilon)' = 2.

Partridge, Harry↗

NASA NTRS2021

Anaerobic Expression and Purification of Holo-CCIS, an Artificial Iron-sulfur Protein

Iron-sulfur proteins are ubiquitous among all living organisms and are indispensable for almost all metabolic pathways ranging from photosynthesis, respiration, nitrogen, and carbon dioxide cycles. The iron-sulfur clusters primarily serve as electron acceptors and donors and transfer electrons to active sites of various enzymes, thus driving the energy metabolism. Prokaryotes like E. coli have ISC and SUF pathways that help in the assembly and maturation of iron-sulfur proteins. These ironsulfur proteins, especially with [4Fe-4S] clusters, are highly sensitive to molecular oxygen, and it would be advantageous if the de novo proteins and native proteins having iron-sulfur binding sites are expressed and isolated under anaerobic conditions. Bacterially assembled iron-sulfur proteins, when isolated and purified anaerobically, exhibit improved biochemical and biophysical stabilities in comparison to the counterparts expressed and purified aerobically and reconstituted under anaerobic conditions. This protocol outlines the expression and purification of the artificial protein, Coiled-Coil IronSulfur (CCIS). It may be deployed to both natural and artificial [4Fe-4S] proteins when heterologously expressed in E. coli.

Bhanu P. Jagilinki↗

NASA NTRS1999

DNA Repair-Protein Relocalization After Heavy Ion Exposure

Ionizing radiation is good at making DNA double strand breaks, and high linear energy transfer (LET) radiations such as heavy ion particles are particularly efficient. For this reason, the proteins belonging to repair systems that deal with double strand breaks are of particular interest. One such protein is Ku, a component in the non-homologous recombination repair system. The Ku protein is an abundant, heterodimeric DNA end-binding complex, composed of one 70 and one 86 kDa subunit. Ku protein binds to DNA ends, nicks, gaps, and regions of transition between single and double-stranded structure. These binding properties suggest an important role in DNA repair. The Ku antigen is important in this study because it is present in relatively large copy numbers and it is part of a double-strand-break repair system. More importantly, we consistently measure an apparent upregulation in situ that is not verified by whole-cell-lysate immunoblot measurements. This apparent upregulation is triggered by very low doses of radiation, thus showing a potentially useful high sensitivity. However, elucidation of the mechanism underlying this phenomenon is still to be done.

Metting, N. F.↗

NASA NTRS1984

The turbulent twisted magnetic flux tube gas

The kinematic behavior of a dilute, two-dimensional 'gas' of parallel twisted magnetic flux tubes in a highly conducting fluid is considered. Collisions between flux tubes with the same sense of twist are inelastic due to the reconnection of their oppositely directed azimuthal magnetic field components at impact. In some collisions, the tension in the reconnected magnetic flux is sufficient to bind the two flux tubes together. Collisions between flux tubes with the opposite sense of twist are elastic. It is shown that a tenuous gas of individual twisted flux tubes condenses into two large-scale regions of magnetic field with opposite twists. This calculation illustrates the results of Montgomery and co-workers on the migration of magnetic energy towards small wavenumbers in two-dimensional magnetohydrodynamic (MHD) turbulence. In particular, this problem illustrates the dynamical nonequilibrium of the relaxation phase in turbulent MHD systems.

Bogdan, T. J.↗

NASA NTRS1972

Gas Surface Interactions Occurring on Materials Within Ultrahigh Vacuum

The physical adsorption of nitrogen on the chemically cleaned surfaces of Pyrex, 347 stainless steel and polycrystalline nickel was investigated over the pressure range 1 x 10 to the minus 12th power to 3 x 10 to the minus 7th power torr and for temperatures 77.4 and 87.4 K. The adsorption data were linearized by the Dubinin-Radushkevich equation. The metal surfaces were cleaned by electron impact desorption (EID) and the desorbed gases analyzed by mass spectrometry. Work function measurements were also used to indicate changes in the surface condition following an EID dose. At least a monolayer of gas was observed to desorb from the metal surfaces. The isotherms revealed that the metal surfaces were very heterogeneous and that the Pyrex surface had been leached. The calculated isosteric heats of adsorption indicated that the relative order of the physical binding of nitrogen to the solids was 347 stainless steel Pyrex nickel. A relationship was observed to exist in the dynamic technique between the equilibration time and the pressure above the absorbed layer. The slope of the log-log plot of these parameters was found to be sensitive to the surface heterogeneity and may be related to the activation energy for surface diffusion of physically absorbed molecules.

Outlaw, R. A.↗

NASA NTRS1995

Resistance to Sliding on Atomic Scales

The structure and stability of agglomerates of micron-sized particles is determined by the mechanical properties of the individual contacts between the constituent particles. In this paper we study the possibility of aggregate rearrangements by sliding. Since the contacts between (sub)micron particles are only a few hundred atoms in diameter, processes on atomic levels will play the dominating roll. We study a theoretical model of sliding friction for surfaces that are either flat or contain steps in their grids. The results show that sliding over flat surfaces may produce a large range of friction coefficients, including zero if the adhesive forces are small compared to the binding forces inside a body. However, both grid alignment and steps in the surface will lead to high values for friction. These processes combined virtually eliminate the possibility of sliding in a collision of two (sub)micron sized particles at velocities low enough for sticking to occur. On the other hand we show that in collisions between aggregates sliding may be an important factor for energy dissipation and compaction.

Dominik, C.↗