Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “molecular replacement”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Microbial Monitoring from the Frontlines to Space: Department of Defense Small Business Innovation Research Technology Aboard the International Space Station

The RAZOR (trademark) EX, a quantitative Polymerase Chain Reaction (qPCR) instrument, is a portable, ruggedized unit that was designed for the Department of Defense (DoD) with its reagent chemistries traceable to a Small Business Innovation Research (SBIR) contract beginning in 2002. The PCR instrument's primary function post 9/11 was to enable frontline soldiers and first responders to detect biological threat agents and bioterrorism activities in remote locations to include field environments. With its success for DoD, the instrument has also been employed by other governmental agencies including Department of Homeland Security (DHS). The RAZOR (Trademark) EX underwent stringent testing by the vendor, as well as through the DoD, and was certified in 2005. In addition, the RAZOR (trademark) EX passed DHS security sponsored Stakeholder Panel on Agent Detection Assays (SPADA) rigorous evaluation in 2011. The identification and quantitation of microbial pathogens is necessary both on the ground as well as during spaceflight to maintain the health of astronauts and to prevent biofouling of equipment. Currently, culture-based monitoring technology has been adequate for short-term spaceflight missions but may not be robust enough to meet the requirements for long-duration missions. During a NASA-sponsored workshop in 2011, it was determined that the more traditional culture-based method should be replaced or supplemented with more robust technologies. NASA scientists began investigating innovative molecular technologies for future space exploration and as a result, PCR was recommended. Shortly after, NASA sponsored market research in 2012 to identify and review current, commercial, cutting edge PCR technologies for potential applicability to spaceflight operations. Scientists identified and extensively evaluated three candidate technologies with the potential to function in microgravity. After a thorough voice-of-the-customer trade study and extensive functional and safety evaluations, the RAZOR (trademark) EX PCR instrument(Bio-Fire Defense, Salt Lake City, UT) was selected as the most promising current technology for spaceflight monitoring applications.

Cherie M Oubre↗
NASA NTRS1999

Nucleic acid duplexes incorporating a dissociable covalent base pair

We have used molecular modeling techniques to design a dissociable covalently bonded base pair that can replace a Watson-Crick base pair in a nucleic acid with minimal distortion of the structure of the double helix. We introduced this base pair into a potential precursor of a nucleic acid double helix by chemical synthesis and have demonstrated efficient nonenzymatic template-directed ligation of the free hydroxyl groups of the base pair with appropriate short oligonucleotides. The nonenzymatic ligation reactions, which are characteristic of base paired nucleic acid structures, are abolished when the covalent base pair is reduced and becomes noncoplanar. This suggests that the covalent base pair linking the two strands in the duplex is compatible with a minimally distorted nucleic acid double-helical structure.

Non-NASA Center↗
NASA NTRS1982

Radiation and chemistry in the stratosphere - Sensitivity to O2 absorption cross sections in the Herzberg continuum

It is suggested that the discrepancies between observed and modeled vertical profiles of such halocarbons as CFCl3, as well as the problem of simultaneously fitting N2O, CH4, CF2Cl2 and CFCl3 profiles with a single eddy diffusion model, are due to an overestimation of the molecular oxygen absorption cross sections in the 200-220 nm spectral region. The replacement of current O2 cross sections in this range with values that are in better agreement with results for the compounds cited leads to N2O, CF2Cl2 and CFCl3 concentration reductions of factors 0.70, 0.62 and 0.19, respectively. Profiles of CH4, H2 and CO remain unchanged, and the predicted concentration of HNO3 above 30 km is reduced by about 50% for yet another improved fit with observations. It is noted that the correction proposed produces a 30% ozone increase near the 20-25 km peak.

Froidevaux, L.↗
NASA NTRS1982

Experimental study of electrochemical fluorination of trichloroethylene

The electrochemical fluorination of trichloroethylene in anhydrous hydrogen fluoride at 0 C and at constant cell potential was investigated. A microprocessor-aided electrochemical fluorination reactor system that yields highly reproducible results was utilized. The following major two-carbon-chain products were observed: CHCl2-CCl2F, CHCl2-CClF2, CHClF-CCl2F, and CCl2F-CClF2. The first step in the reaction sequence was determined to be fluorine addition to the double bond, followed by replacement of first hydrogen and then chlorine by fluorine. Polymerization reactions yielded higher molecular weight or possible ring-type chlorofluorohydrocarbons. A comparison of the reaction products of electrochemical and chemical fluorinations of trichloroethylene is also discussed.

Polisena, C.↗
NASA NTRS2000

Modeling Molecules

The molecule modeling method known as Multibody Order (N) Dynamics, or MBO(N)D, was developed by Moldyn, Inc. at Goddard Space Flight Center through funding provided by the SBIR program. The software can model the dynamics of molecules through technology which stimulates low-frequency molecular motions and properties, such as movements among a molecule's constituent parts. With MBO(N)D, a molecule is substructured into a set of interconnected rigid and flexible bodies. These bodies replace the computation burden of mapping individual atoms. Moldyn's technology cuts computation time while increasing accuracy. The MBO(N)D technology is available as Insight II 97.0 from Molecular Simulations, Inc. Currently the technology is used to account for forces on spacecraft parts and to perform molecular analyses for pharmaceutical purposes. It permits the solution of molecular dynamics problems on a moderate workstation, as opposed to on a supercomputer.

Source record↗
NASA NTRS2008

The ALI-ARMS Code for Modeling Atmospheric non-LTE Molecular Band Emissions: Current Status and Applications

The Accelerated Lambda Iteration (ALI) technique was developed in stellar astrophysics at the beginning of 1990s for solving the non-LTE radiative transfer problem in atomic lines and multiplets in stellar atmospheres. It was later successfully applied to modeling the non-LTE emissions and radiative cooling/heating in the vibrational-rotational bands of molecules in planetary atmospheres. Similar to the standard lambda iterations ALI operates with the matrices of minimal dimension. However, it provides higher convergence rate and stability due to removing from the iterating process the photons trapped in the optically thick line cores. In the current ALI-ARMS (ALI for Atmospheric Radiation and Molecular Spectra) code version additional acceleration of calculations is provided by utilizing the opacity distribution function (ODF) approach and "decoupling". The former allows replacing the band branches by single lines of special shape, whereas the latter treats non-linearity caused by strong near-resonant vibration-vibrational level coupling without additional linearizing the statistical equilibrium equations. Latest code application for the non-LTE diagnostics of the molecular band emissions of Earth's and Martian atmospheres as well as for the non-LTE IR cooling/heating calculations are discussed.

Kutepov, A. A.↗
NASA NTRS1978

Molecular collisions in a laser field - Effect of the laser linewidth

The effect of the laser linewidth on molecular collision processes taking place in a laser field is studied, using an approximation scheme that replaces the actual frequency distribution of the field by a finite number of frequencies and weights. The choice of the frequencies and weights is conveniently accomplished by the method of Gaussian quadrature. Close-coupling calculations are performed on model systems, and the results indicate that the neglect of the laser linewidth may be justified in most collision processes in a laser field.

Lee, H. W.↗
NASA NTRS2003

Physiological Maturation of Regenerating Hair Cells

The bullfrog saccule, a sensor of gravity and substrate-borne vibration, is a model system for hair cell transduction. Saccular hair cells also increase in number throughout adult life and rapidly recover after hair cell damage, making this organ an ideal system for studying hair cell development, repair, and regeneration. We have used of hair cell and supporting cell immunocytochemical markers to identify damaged hair cells and hair cell precursors in organotypic cultures of the bullfrog saccule. We then used an innovative combination of confocal, electron, and time-lapse microscopy to study the fate of damaged hair cells and the origin of new hair cells after gentamicin ototoxicity in normal and mitotically blocked saccular cultures. These studies have shown that gentamicin ototoxicity produces both lethal and sublethal hair cell damage. They have also shown that hair cell recovery in this organ takes place by both the repair of sublethally damaged hair cells and by the replacement of lost hair cells by mitotic regeneration. In parallel studies, we have used biophysical and molecular biological techniques to study the differentiation and innervation of developing, repairing, and regenerating hair cells. More specifically, we have used RT-PCR to obtain the bullfrog homologues of L-type voltage- gated calcium (L-VGCC) and large-conductance Ca(2+)-activated potassium (BK) channel genes. We have then obtained probes for these genes and, using in situ hybridization, begun to examine their expression in the bullfrog saccule and amphibian papilla. We have also used fluorescent-labeled channel toxins and channel toxin derivatives to determine the time of appearance of L-type voltage-gated calcium (L-VGCC) and Ca(2+)-activated potassium (BK) channels and to study dynamic changes in the number, distribution, and co-localization of these proteins in developing, repairing, and regenerating hair cells. Using time-lapse microscopy, we are also studying the dynamic relationship between ion channel clustering and synaptic formation in hair cells and afferent neurons. In future studies, we will determine when hair cell precursors acquire electrical tuning, and, using whole-cell patch-clamp techniques, identify and characterize their L-VGCC and BK currents. We will also use biophysical techniques to determine the number of L-VGCC and BK channels and the size and gating kinetics of their underlying L-VGCC and BK conductances, correlating these variables with the amplitude and frequency of membrane oscillations produced by intracellular current steps. We expect these studies to determine how hair cells regulate ion channel expression to achieve specific physiological responses.

Baird, Richard A.↗
NASA NTRS2017

Expansion of Microbial Monitoring Capabilities on the International Space Station (ISS)

Microbial monitoring is one of the tools that the National Aeronautics and Space Administration (NASA) uses on the International Space Station (ISS) to help maintain crew health and safety. In combination with regular housekeeping and disinfection when needed, microbial monitoring provides important information to the crew about the quality of the environment. Rotation of astronauts, equipment, and cargo on the ISS can affect the microbial load in the air, surfaces, and water. The current ISS microbial monitoring methods are focused on culture-based enumeration during flight and require a significant amount of crew time as well as long incubation periods of up to 5 days there by proliferating potential pathogens. In addition, the samples require return to Earth for complete identification of the microorganisms cultivated. Although the current approach assess the quality of the ISS environment, molecular technology offers faster turn-around of information particularly beneficial in an off-nominal situation. In 2011, subject matter experts from industry and academia recommended implementation of molecular-based technologies such as quantitative real-time polymerase chain reaction (qPCR) for evaluation to replace current, culture-based technologies. The RAZOR EX (BioFire Defense, Inc, Salt Lake City, UT) a ruggedized, compact, COTS (commercial off the shelf) qPCR instrument was tested, evaluated and selected in the 2 X 2015 JSC rapid flight hardware demonstration initiative as part of the Water Monitoring Suite. RAZOR EX was launched to ISS on SpaceX-9 in July 2016 to evaluate the precision and accuracy of the hardware by testing various concentrations of DNA in microgravity compared to ground controls. Flight testing was completed between September 2016 and March 2017. Data presented will detail the hardware performance of flight testing results compared to ground controls. Future goals include additional operational ground-based testing and assay development to determine if this technology can meet spaceflight microbial monitoring requirements.

Khodadad, Christina L.↗
NASA NTRS1976

Solution to a gene divergence problem under arbitrary stable nucleotide transition probabilities

A nucleic acid chain, L nucleotides in length, with the specific base sequence B(1)B(2) ... B(L) is defined by the L-dimensional vector B = (B(1), B(2), ..., B(L)). For twelve given constant non-negative transition probabilities that, in a specified position, the base B is replaced by the base B' in a single step, an exact analytical expression is derived for the probability that the position goes from base B to B' in X steps. Assuming that each base mutates independently of the others, an exact expression is derived for the probability that the initial gene sequence B goes to a sequence B' = (B'(1), B'(2), ..., B'(L)) after X = (X(1), X(2), ..., X(L)) base replacements. The resulting equations allow a more precise accounting for the effects of Darwinian natural selection in molecular evolution than does the idealized (biologically less accurate) assumption that each of the four nucleotides is equally likely to mutate to and be fixed as one of the other three. Illustrative applications of the theory to some problems of biological evolution are given.

Holmquist, R.↗
NASA NTRS2004

Tissue Engineering and Cellular Regeneration at NASA Report to Regenetech SAB

A project overview describing three dimensional tissue models is shown. The topics include: 1) cellular regeneration; 2) haemopoietic replacement; 3) novel vaccine development; 4) pharmacology and toxicology interventions; 5) development of synthetic viruses; and 6) molecular genetics and proteomics of recapitulated models.

Goodwin, Thomas J.↗
NASA NTRS2015

Fracture of Carbon Nanotube - Amorphous Carbon Composites: Molecular Modeling

Carbon nanotubes (CNTs) are promising candidates for use as reinforcements in next generation structural composite materials because of their extremely high specific stiffness and strength. They cannot, however, be viewed as simple replacements for carbon fibers because there are key differences between these materials in areas such as handling, processing, and matrix design. It is impossible to know for certain that CNT composites will represent a significant advance over carbon fiber composites before these various factors have been optimized, which is an extremely costly and time intensive process. This work attempts to place an upper bound on CNT composite mechanical properties by performing molecular dynamics simulations on idealized model systems with a reactive forcefield that permits modeling of both elastic deformations and fracture. Amorphous carbon (AC) was chosen for the matrix material in this work because of its structural simplicity and physical compatibility with the CNT fillers. It is also much stiffer and stronger than typical engineering polymer matrices. Three different arrangements of CNTs in the simulation cell have been investigated: a single-wall nanotube (SWNT) array, a multi-wall nanotube (MWNT) array, and a SWNT bundle system. The SWNT and MWNT array systems are clearly idealizations, but the SWNT bundle system is a step closer to real systems in which individual tubes aggregate into large assemblies. The effect of chemical crosslinking on composite properties is modeled by adding bonds between the CNTs and AC. The balance between weakening the CNTs and improving fiber-matrix load transfer is explored by systematically varying the extent of crosslinking. It is, of course, impossible to capture the full range of deformation and fracture processes that occur in real materials with even the largest atomistic molecular dynamics simulations. With this limitation in mind, the simulation results reported here provide a plausible upper limit on achievable CNT composite properties and yield some insight on the influence of processing conditions on the mechanical properties of CNT composites.

Jensen, Benjamin D.↗
NASA NTRS1972

Evaluation of advanced component concepts for an integrated environmental control/life support, resistojet control system

Flow restricting devices were studied for their suitability as liquid water propellant flow limiters for the biowaste resistojet. Flow limiting during the start-up transient is required to prevent thrustor instabilities and icing which could result in heater failure in the electrical resistance heated thrustor (resistojet). The study was directed toward simple devices which would function passively (i.e., without power except from the propellant flow itself), and would offer high reliability and simplicity. In addition to the flow limiting devices, a thermal pumping system was studied to determine whether CO2, desorbed from molecular sieves could be pumped thermally in a space station application. The thermal pump is considered a possible replacement for mechanical pumps. It involves a cyclic, constant volume cryopumping system which employs space radiators to achieve the cryotemperatures. The frozen CO2 would be vaporized periodically, using a waste heat loop, to attain sufficient pressure to transfer a large portion of the trapped CO2 to storage tanks.

Halbach, C. R.↗
NASA NTRS1990

Kingdom Animalia: the zoological malaise from a microbial perspective

Pain and cognitive dissonance abounds amongst biologists: the plant-animal, botany-zoology wound has nearly healed and the new gash--revealed by department and budget reorganizations--is "molecular" vs. "organismic" biology. Here I contend that resolution of these tensions within zoology requires that an autopoietic-gaian view replace a mechanical-neodarwinian perspective; in the interest of brevity and since many points have been discussed elsewhere, rather than develop detailed arguments I must make staccato statements and refer to a burgeoning literature. The first central concept is that animals, all organisms developing from blastular embryos, evolved from single protist cells that were unable to reproduce their undulipodia. The second points to the usefulness of recognizing the analogy between cyclically established symbioses and meiotic sexuality.

NASA Program Exobiology↗
NASA NTRS1980

Laser-SPS systems analysis and environmental impact assessment

The systems feasibility and environmental impact of replacing the microwave transmitters on the Satellite Power System with laser transmitters are examined. The lasers suggested are two molecular-gas electric-discharge lasers (EDL's), namely the CO and CO2 lasers. Calculations are made on system efficiency, atmospheric transmission efficiency, and laser beam spreading. It is found that the present satellite concept using lasers is far too inefficient and massive to be economically viable. However, the safety issues associated with laser power transmission appear tractable, and no effects could be identified which present a real danger of serious injury to the environment, although certain phenomena deserve closer scrutiny.

Beverly, R. E., III↗
NASA NTRS1993

A search for C60 in carbonaceous chondrites

Analysis of interior samples of the Murchison meteorite by two routes yielded an upper limit of 2 ppb for its C60 content, as compared to parts per million levels for individual polycyclic aromatic hydrocarbons (PAHs ). Provided the samples contain an interstellar component, which is probable since Murchison hydrocarbons contain excess deuterium, this result argues against the ubiquitous presence of C60 in the interstellar medium. A possible explanation for the absence of C60 was found in experiments showing how PAHs replace fullerenes as stable end products when hydrogen is present during carbon condensation. As a secondary result we found high molecular weight PAHs in the Murchison and Allende meteorites. Coronene and its methyl derivatives are especially interesting since features in the coronene spectrum have been shown to match some of the unidentified interstellar infrared emission bands.

De Vries, M. S.↗
NASA NTRS1989

Ecology of micro-organisms in a small closed system - Potential benefits and problems for Space Station

The probable sources and implications of microbial contamination on the proposed Space Station are discussed. Because of the limited availability of material, facilities and time on the Space Station, we are exploring the feasibility of replacing traditional incubation methods for assessing microbial contamination with rapid, automated methods. Some possibilities include: ATP measurement, microscopy and telecommunications, and molecular techniques such as DNA probes or monoclonal antibodies. Some of the important ecological factors that could alter microbes in space include microgravity, exposure to radiation, and antibiotic resistance.

Rodgers, E. B.↗
NASA NTRS2021

Topical: Stem Cell-Based Tissue Regenerative Health in Space

The maintenance of healthy adult tissues in mammals requires a complex homeostasis of molecular, cellular, tissue, and metabolic processes which are fundamentally different from the development and aging processes that bookend life. Cellular homeostasis in the adult requires molecular maintenance and repair of non-dividing cells such as cardiomyocytes and neurons, but also stem cell-based tissue regeneration via direct replacement of cell loss, such as in the blood, immune system, bone, skin, liver, intestine, and other tissues. Because stem cell-based tissue regenerative health requires constant proliferation and differentiation of stem cell progenitors in the bone marrow, and other adult stem cell niches, it is uniquely sensitive to the stresses of spaceflight including exposure to space radiation and mechanical unloading in microgravity. A key central hypothesis in this field is that those spaceflight stress factors can have profound negative effects on long-term tissue regenerative health mediated by adult stem cells, and that unmitigated, they may lead to premature tissue aging and functional failure. Specifically, it is thought that mechanical unloading due to lack of weight-bearing in space reduces mitogenic mechanotransduction necessary to promote adult stem cell proliferation and differentiation, and that space radiation can also lead to activation of cell cycle arrest mechanisms, further reducing adult stem cell proliferation. These hypotheses are being tested in low earth orbit(LEO)using a variety of cellular and whole organism tissue model systems, suggesting that spaceflight consistently interferes with stem cell tissue regenerative processes such as in mammalian embryoid bodies, regenerating newt tails, and mouse bone marrow hematopoietic and osteoprogenitor cells. Furthermore, potential molecular mechanisms integrating both space radiation and mechanical disuse via oxidative stress and the cell cycle inhibitor Cdkn1aare now under study using single cell (scRNAseq) expressome analysis of bone marrow osteoprogenitors, both under stretch loading, and spaceflight conditions including in various mouse transgenic null backgrounds relevant to these mechanisms. Future work in the area of tissue regenerative health in space for the coming decade should seek to understand the responses the various tissue regenerative stem cell niches in humans and relevant model organisms, and how they respond to long-term exposure to the space environment. Special emphases of future work should be on how regenerative deficits in whole-organism stem cell niches may lead to tissue degeneration and premature aging, and on the long-term proliferation and differentiation of stem cell derived tissue organoid models in the deep space environment outside of LEO.

Eduardo A C Almeida↗