Search NASA⌕ Search

SEARCH · Search NASA

Results for “Molecular wires”

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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Heat transport with a twist

Despite the desirability of polymers for use in many products due to their flexibility, light weight, and durability, their status as thermal insulators has precluded their use in applications where thermal conductors are required. However, recent results suggest that the thermal conductance of polymers can be enhanced and that their heat transport behaviors may be highly sensitive to nanoscale control. Here we use non-equilibrium molecular dynamics simulations to study the effect of mechanical twist on the steady-state thermal conductance across multi-stranded polyethylene wires. We find that a highly twisted double-helical polyethylene wire can display a thermal conductance up to three times that of its untwisted form, an effect which can be attributed to a structural transition in the strands of the double helix. We also find that in thicker wires composed of many parallel strands, adding just one twist can increase its thermal conductance by over 30%. However, we find that unlike stretching a polymer wire, which causes a monotonic increase in thermal conductance, the effect of twist is highly non-monotonic, and certain amounts of twist can actually decrease the thermal conductance. Finally, we apply the Continuous Chirality Measure (CCM) in an attempt to explore the correlation between heat conductance and chirality. The CCM is found to correlate with twist as expected, but we attribute the observed heat transport behaviors to structural factors other than chirality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

HPLC-Parallel accelerator and molecular mass spectrometry analysis of 14 C-labeled amino acids

Accelerator mass spectrometry (AMS) is the method of choice for quantitation of low amounts of 14 C-labeled biomolecules. Despite exquisite sensitivity, an important limitation of AMS is its inability to provide structural information about the analyte. This limitation is not critical when the labeled compounds are well-characterized prior to AMS analysis. However, analyte identity is important in other experiments where, for example, a compound is metabolized and the structures of its metabolites are not known. We previously described a moving wire interface that enables direct AMS measurement of liquid sample in the form of discrete drops or HPLC eluent without the need for individual fraction collection, termed liquid sample-AMS (LS-AMS). Here, we now report the coupling of LS-AMS with a molecular mass spectrometer, providing parallel accelerator and molecular mass spectrometry (PAMMS) detection of analytes separated by liquid chromatography. The repeatability of the method was examined by performing repeated injections of 14 C-labeled tryptophan, and relative standard deviations of the 14 C peak areas were ≤10.57% after applying a normalization factor based on a standard. Five 14 C-labeled amino acids were separated and detected to provide simultaneous quantitative AMS and structural MS data, and AMS results were compared with solid sample-AMS (SS-AMS) data using Bland-Altman plots. To demonstrate the utility of the workflow, yeast cells were grown in a medium with 14 C-labeled tryptophan. The cell extracts were analyzed by PAMMS, and 14 C was detected in tryptophan and its metabolite kynurenine.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2004

Direct Measurements of Eddy Transport and Thermal Dispersion in a High Porosity Matrix

Thermal losses from the hot end to the cold end of a Stirling cycle regenerator due to thermal dispersion through the regenerator matrix may significantly degrade the performance of the machine. Because of poor access to the void spaces within the porous medium, no direct measurements of thermal dispersion have been made and dispersion models have been derived indirectly. This is done by measuring the overall thermal performance of the regenerator and subtracting off the energy transfer caused by molecular conduction and advected enthalpy flows computed from volume-averaged fluid velocity and temperature. In the current program, a large-scale porous matrix consisting of stacked wire screens with a porosity of 90% is installed in a flow rig which is operated in a Reynolds number range that represents Stirling engine regenerator flow. Experiments are conducted to measure turbulent transport of momentum at the exit phase using hot-wires. The relationship of such turbulent transport terms to the thermal dispersion term in the volumetric-averaged energy equation for the regenerator matrix is developed and the measurements are used to determine cross-stream thermal dispersion. A dispersion model based upon the measurements is proposed and compared with models documented in the literature.

Niu, Yi↗
DOE OSTI2025

Computational methods based on density functional theory for reactions and processes involving electronic spin (Final Technical Report)

This award supports one post-doctoral researcher for 1.5 years. Publications that acknowledge this grant: Refs. 1–14. Refs. 3,10,12 assess current methodology for the evaluation of magnetic exchange couplings in transition metal complexes. In particular, Ref. 10 validates the use of an approximate (non-iterative) Green’s function approach for the calculation of magnetic exchange couplings and will be the foundation for Thrust 2 in this proposal. Refs. 3 and 12 focus on widely used density functional approaches based on the standard energy differences methodology for the particular case of oxo-bridged Fe(III) complexes. Refs. 2,4–7,11 apply current methodologies to problems of practical interest in molecular magnetism. Ref. 13 presents a methodology to explicitly simulate the dynamics of open quantum systems within density functional theory (DFT) calculations based on the Liouville-von Neumann equation of motion for quantum systems driven out-of-equilibrium. Ref. 8 uses non-collinear spin DFT to explain the mechanical behavior of magnetic mono-atomic Pt wires produced in break-junction experiments in the presence of a magnetic field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Synthesis of perfluoroalkylether triazine elastomers

A method of perfluoroalkylether triazine elastomer synthesis is described. To form an elastomer, the resultant polymer is heated in a closed oven at slightly reduced pressures for 1-day periods at 100, 130 and 150 C. A high-molecular-weight perfluoroalkylether triazine elastomer is produced that exhibits thermal and oxidative stability. This material is potentially useful in applications such as high-temperature seals, 'O' rings, and wire enamels.

Rosser, R. W.↗
DOE OSTI2024

Water, Protons, and the Gating of Voltage-Gated Potassium Channels

Ion channels are ubiquitous throughout all forms of life. Potassium channels are even found in viruses. Every cell must communicate with its surroundings, so all cells have them, and excitable cells, in particular, especially nerve cells, depend on the behavior of these channels. Every channel must be open at the appropriate time, and only then, so that each channel opens in response to the stimulus that tells that channel to open. One set of channels, including those in nerve cells, responds to voltage. There is a standard model for the gating of these channels that has a section of the protein moving in response to the voltage. However, there is evidence that protons are moving, rather than protein. Water is critical as part of the gating process, although it is hard to see how this works in the standard model. Here, we review the extensive evidence of the importance of the role of water and protons in gating these channels. Our principal example, but by no means the only example, will be the Kv1.2 channel. Evidence comes from the effects of D2O, from mutations in the voltage sensing domain, as well as in the linker between that domain and the gate, and at the gate itself. There is additional evidence from computations, especially quantum calculations. Structural evidence comes from X-ray studies. The hydration of ions is critical in the transfer of ions in constricted spaces, such as the gate region and the pore of a channel; we will see how the structure of the hydrated ion fits with the structure of the channel. In addition, there is macroscopic evidence from osmotic experiments and streaming current measurements. The combined evidence is discussed in the context of a model that emphasizes the role of protons and water in gating these channels.

59 BASIC BIOLOGICAL SCIENCES↗
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 NTRS1972

Material and structural studies of metal and polymer matrix composites

The application of fiber composites to aeronautical and space vehicle systems indicates the following: It appears quite probable that resin/fiber composites can be developed for service at 315 C for several thousand hours and at 370 C for a few hundred hours. The retention of resin/fiber strength at these high temperatures can be achieved by modifying the polymer molecular structure or by developing new processing techniques, or both. Carbon monofilament with attractive strength values has been produced and fabrication studies to reinforce aluminum with such monofilaments have been initiated. Refractory wire-superalloy composites have demonstrated sufficiently high strength and impact values to suggest that they have potential for application to turbine blades at temperatures to 1200 C and above.

Signorelli, R. A.↗
NASA NTRS1972

Material and structural studies of metal and polymer matrix composites.

Research directed toward the application of fiber composites to aeronautical and space vehicle systems indicates that resin/fiber composites can be developed for service at 315 C for several thousand hours and at 370 C for a few hundred hours. The retention of resin/fiber strength at these high temperatures can be achieved by modifying the polymer molecular structure or by developing new processing techniques, or both. Carbon monofilament with attractive strength values has been produced and fabrication studies to reinforce aluminum with such monofilaments have been initiated. Refractory wire-superalloy composites have demonstrated sufficiently high strength and impact values to suggest that they have potential for application to turbine blades at temperatures to 1200 C and above.

Signorelli, R. A.↗
NASA NTRS2008

25th Space Simulation Conference. Environmental Testing: The Earth-Space Connection

Topics covered include: Methods of Helium Injection and Removal for Heat Transfer Augmentation; The ESA Large Space Simulator Mechanical Ground Support Equipment for Spacecraft Testing; Temperature Stability and Control Requirements for Thermal Vacuum/Thermal Balance Testing of the Aquarius Radiometer; The Liquid Nitrogen System for Chamber A: A Change from Original Forced Flow Design to a Natural Flow (Thermo Siphon) System; Return to Mercury: A Comparison of Solar Simulation and Flight Data for the MESSENGER Spacecraft; Floating Pressure Conversion and Equipment Upgrades of Two 3.5kw, 20k, Helium Refrigerators; Affect of Air Leakage into a Thermal-Vacuum Chamber on Helium Refrigeration Heat Load; Special ISO Class 6 Cleanroom for the Lunar Reconnaissance Orbiter (LRO) Project; A State-of-the-Art Contamination Effects Research and Test Facility Martian Dust Simulator; Cleanroom Design Practices and Their Influence on Particle Counts; Extra Terrestrial Environmental Chamber Design; Contamination Sources Effects Analysis (CSEA) - A Tool to Balance Cost/Schedule While Managing Facility Availability; SES and Acoustics at GSFC; HST Super Lightweight Interchangeable Carrier (SLIC) Static Test; Virtual Shaker Testing: Simulation Technology Improves Vibration Test Performance; Estimating Shock Spectra: Extensions beyond GEVS; Structural Dynamic Analysis of a Spacecraft Multi-DOF Shaker Table; Direct Field Acoustic Testing; Manufacture of Cryoshroud Surfaces for Space Simulation Chambers; The New LOTIS Test Facility; Thermal Vacuum Control Systems Options for Test Facilities; Extremely High Vacuum Chamber for Low Outgassing Processing at NASA Goddard; Precision Cleaning - Path to Premier; The New Anechoic Shielded Chambers Designed for Space and Commercial Applications at LIT; Extraction of Thermal Performance Values from Samples in the Lunar Dust Adhesion Bell Jar; Thermal (Silicon Diode) Data Acquisition System; Aquarius's Instrument Science Data System (ISDS) Automated to Acquire, Process, Trend Data and Produce Radiometric System Assessment Reports; Exhaustive Thresholds and Resistance Checkpoints; Reconfigurable HIL Testing of Earth Satellites; FPGA Control System for the Automated Test of MicroShutters; Ongoing Capabilities and Developments of Re-Entry Plasma Ground Tests at EADS-ASTRIUM; Operationally Responsive Space Standard Bus Battery Thermal Balance Testing and Heat Dissipation Analysis; Galileo - The Serial-Production AIT Challenge; The Space Systems Environmental Test Facility Database (SSETFD), Website Development Status; Simulated Reentry Heating by Torching; Micro-Vibration Measurements on Thermally Loaded Multi-Layer Insulation Samples in Vacuum; High Temperature Life Testing of 80Ni-20Cr Wire in a Simulated Mars Atmosphere for the Sample Analysis at Mars (SAM) Instrument Suit Gas Processing System (GPS) Carbon Dioxide Scrubber; The Planning and Implementation of Test Facility Improvements; and Development of a Silicon Carbide Molecular Beam Nozzle for Simulation Planetary Flybys and Low-Earth Orbit.

Packard, Edward↗
NASA NTRS1999

Virtual Prototyping for Carbon Nanotubes and Their Compositions

Carbon nanotubes (CNT) are of interest as constituents-reinforcements for composites, probes for scanning microscopy, quantum wires for electronics, and building blocks for nanomachinery. Their small size makes direct experimental measurements difficult. Therefore, the critical answers about their properties should be obtained based on adequate modeling, virtual prototyping, using the methods of classical molecular dynamic (MD), in combination with the analytical methods and continuum mechanics.

Yakobson, Boris I.↗
NASA NTRS2001

Laminarization of Turbulent Boundary Layer on Flexible and Rigid Surfaces

An investigation of the control of turbulent boundary layer flow over flexible and rigid surfaces downstream of a concave-convex geometry has been made. The concave-convex curvature induces centrifugal forces and a pressure gradient on the growth of the turbulent boundary layer. The favorable gradient is not sufficient to overcome the unfavorable; thus, the net effect is a destabilizing, of the flow into Gortler instabilities. This study shows that control of the turbulent boundary layer and structural loading can be successfully achieved by using localized surface heating because the subsequent cooling and geometrical shaping downstream over a favorable pressure gradient is effective in laminarization of the turbulence. Wires embedded in a thermally insulated substrate provide surface heating. The laminarized velocity profile adjusts to a lower Reynolds number, and the structure responds to a lower loading. In the laminarization, the turbulent energy is dissipated by molecular transport by both viscous and conductivity mechanisms. Laminarization reduces spanwise vorticity because of the longitudinal cooling gradient of the sublayer profile. The results demonstrate that the curvature-induced mean pressure gradient enhances the receptivity of the flow to localized surface heating, a potentially viable mechanism to laminarize turbulent boundary layer flow; thus, the flow reduces the response of the flexible structure and the resultant sound radiation.

Maestrello, Lucio↗
DOE OSTI2024

Superconducting (Ba,K)Fe 2 As 2 epitaxial films on single and bicrystal SrTiO 3 substrates

The realization of single crystal and bicrystal films of superconducting materials is of great interest because they allow the investigation of the intragrain performance as well as the understanding of potential limitations in the grain boundary transparency. For many years, the realization of a high-quality (Ba,K)Fe 2 As 2 film has been challenging. Here, the realization of (Ba,K)Fe 2 As 2 epitaxial thin films on single crystal SrTiO 3 (001) and [001]-tilt-type SrTiO 3 bicrystal substrates with high superconducting properties is demonstrated. The epitaxial growth of (Ba,K)Fe 2 As 2 was enabled by implementing an undoped BaFe 2 As 2 buffer layer between the SrTiO 3 substrate and (Ba,K)Fe 2 As 2 film. The film exhibits a high T c of 38.0 K and an extremely high J c of 14.3 MA/cm 2 at 4.2 K. Artificial grain boundaries of (Ba,K)Fe 2 As 2 were also successfully achieved on bicrystals with misorientation angles up to 36.8° by the same preparation methods. The artificial grain boundaries exhibited an identical T c of 38.0 K and an excellent transfer of the grain orientation from the bicrystal substrates with high crystallinity comparable to that of the high-quality Ba(Fe,Co) 2 As 2 films. Furthermore, this enables the investigation of the intrinsic (Ba,K)Fe 2 As 2 grain boundary nature, which will clarify its potential for superconducting applications, like Josephson junctions, wires, and magnets.

(Ba,K)Fe2As2↗
NASA NTRS1997

Integrins, tensegrity, and mechanotransduction

Physical forces, such as those due to gravity, play an important role in tissue development and remodeling. Yet, little is known about how individual cells sense mechanical signals or how they transduce them into a chemical response. Rather than listing the numerous signal pathways that have been found to be sensitive to mechanical stimulation, we need to place potential molecular signaling mechanisms within the context of the entire cell. The model presented is based on the concept that cells use tensegrity architecture to organize their cytoskeleton and stabilize their form. Studies with stick and string tensegrity cell models predict that living cells are hard-wired to respond immediately to external mechanical stresses. This hard-wiring exists in the form of discrete cytoskeletal filament networks that mechanically couple specific cell surface receptors, such as integrins, to nuclear matrix scaffolds and to potential transducing molecules that physically associate with the cytoskeleton. If these signaling molecules do function in a "solid-state", then mechanical stresses may be transduced into biochemical responses through force-dependent changes in cytoskeletal geometry or through local alterations in thermodynamic or kinetic parameters. Changes in cytoskeletal tension (prestress) also may play a role in signal amplification and adaptation. Recent experimental results are described which provide direct support for the tensegrity theory.

Review↗
DOE OSTI2022

Molecular-Level Control over Ionic Conduction and Ionic Current Direction by Designing Macrocycle-Based Ionomers

Poor ionic conductivity of the catalyst-binding, submicrometer- thick ionomer layers in energy conversion and storage devices is a huge challenge. However, ionomers are rarely designed keeping in mind the specific issues associated with nanoconfinement. Here, we designed nature-inspired ionomers (calix-2) having hollow, macrocyclic, calix[4]arene-based repeat units with precise, sub-nanometer diameter. In ≤100 nm-thick films, the in-plane proton conductivity of calix-2 was up to 8 times higher than the current benchmark ionomer Nafion at 85% relative humidity (RH), while it was 1-2 orders of magnitude higher than Nafion at 20-25% RH. Confocal laser scanning microscopy and other synthetic techniques allowed us to demonstrate the role of macrocyclic cavities in boosting the proton conductivity. The systematic self-assembly of calix-2 chains into ellipsoids in thin films was evidenced from atomic force microscopy and grazing incidence small-angle X-ray scattering measurements. Moreover, the likelihood of alignment and stacking of macrocyclic units, the presence of one-dimensional water wires across this macrocycle stacks, and thus the formation of long-range proton conduction pathways were suggested by atomistic simulations. We not only did see an unprecedented improvement in thin-film proton conductivity but also saw an improvement in proton conductivity of bulk membranes when calix-2 was added to the Nafion matrices. Nafion-calix-2 composite membranes also took advantage of the asymmetric charge distribution across calix[4]arene repeat units collectively and exhibited voltage-gating behavior. The inclusion of molecular macrocyclic cavities into the ionomer chemical structure can thus emerge as a promising design concept for highly efficient ion-conducting and ion-permselective materials for sustainable energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2010

26th Space Simulation Conference Proceedings. Environmental Testing: The Path Forward

Topics covered include: A Multifunctional Space Environment Simulation Facility for Accelerated Spacecraft Materials Testing; Exposure of Spacecraft Surface Coatings in a Simulated GEO Radiation Environment; Gravity-Offloading System for Large-Displacement Ground Testing of Spacecraft Mechanisms; Microscopic Shutters Controlled by cRIO in Sounding Rocket; Application of a Physics-Based Stabilization Criterion to Flight System Thermal Testing; Upgrade of a Thermal Vacuum Chamber for 20 Kelvin Operations; A New Approach to Improve the Uniformity of Solar Simulator; A Perfect Space Simulation Storm; A Planetary Environmental Simulator/Test Facility; Collimation Mirror Segment Refurbishment inside ESA s Large Space; Space Simulation of the CBERS 3 and 4 Satellite Thermal Model in the New Brazilian 6x8m Thermal Vacuum Chamber; The Certification of Environmental Chambers for Testing Flight Hardware; Space Systems Environmental Test Facility Database (SSETFD), Website Development Status; Wallops Flight Facility: Current and Future Test Capabilities for Suborbital and Orbital Projects; Force Limited Vibration Testing of JWST NIRSpec Instrument Using Strain Gages; Investigation of Acoustic Field Uniformity in Direct Field Acoustic Testing; Recent Developments in Direct Field Acoustic Testing; Assembly, Integration and Test Centre in Malaysia: Integration between Building Construction Works and Equipment Installation; Complex Ground Support Equipment for Satellite Thermal Vacuum Test; Effect of Charging Electron Exposure on 1064nm Transmission through Bare Sapphire Optics and SiO2 over HfO2 AR-Coated Sapphire Optics; Environmental Testing Activities and Capabilities for Turkish Space Industry; Integrated Circuit Reliability Simulation in Space Environments; Micrometeoroid Impacts and Optical Scatter in Space Environment; Overcoming Unintended Consequences of Ambient Pressure Thermal Cycling Environmental Tests; Performance and Functionality Improvements to Next Generation Thermal Vacuum Control System; Robotic Lunar Lander Development Project: Three-Dimensional Dynamic Stability Testing and Analysis; Thermal Physical Properties of Thermal Coatings for Spacecraft in Wide Range of Environmental Conditions: Experimental and Theoretical Study; Molecular Contamination Generated in Thermal Vacuum Chambers; Preventing Cross Contamination of Hardware in Thermal Vacuum Chambers; Towards Validation of Particulate Transport Code; Updated Trends in Materials' Outgassing Technology; Electrical Power and Data Acquisition Setup for the CBER 3 and 4 Satellite TBT; Method of Obtaining High Resolution Intrinsic Wire Boom Damping Parameters for Multi-Body Dynamics Simulations; and Thermal Vacuum Testing with Scalable Software Developed In-House.

Packard, Edward A.↗
DOE OSTI2025

Side-Chain and Ring-Size Effects on Permeability in Artificial Water Channels

Artificial water channels (AWCs) have emerged as a promising framework for stable water permeation, with water transport rates comparable to aquaporins (3.4–40.3 × 10 8 H 2 O/channel/s). In this study, we probe the influence of ring-size and side-chain length on the water permeability observed within a class of AWCs termed ligand-appended pillar[n]arenes (LAPs) that have an adjustable ring-size (m) and side-chain length (n). Through all-atom molecular dynamics simulations, we calculate the permeability of these channels using the collective diffusion model and find their permeabilities. We characterize the mechanistic influence of pillar[n]arene ring-size and side-chain length on the channel water permeability by analyzing the characteristics of the internal permeating water-wire and the surrounding channel structure. We observe that water permeability decreases as a function of increasing ring-size due to increases in hydrophilic contacts between the permeating water-wire and the oxygen groups on the channel wall. Further, we observe an increase in water permeability as a function of side-chain length due to increased partitioning of the channel terminal groups into the hydrophilic blocks of the surrounding bilayer. For the LAP6 channel, with increase in side-chain length, the distance between terminal groups increases and leads to an increase in pore size, thereby enhancing water permeability. In the case of LAP5, as side-chain length increases, the channel displays a compensatory effect between tilt and bend angle due to the flexible side-chains. Such flexibility leads to higher terminal group partitioning in the hydrophilic blocks of the bilayer and extends the permeating water-wire. Furthermore, this increase in water-wire length and hydrophilic block access overcomes the nonmonotonic pore size trend in pillar[5]arene channels.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Computer simulation of ion channel gating: the M(2) channel of influenza A virus in a lipid bilayer

The transmembrane fragment of the influenza virus M(2) protein forms a homotetrameric channel that transports protons. In this paper, we use molecular dynamics simulations to help elucidate the mechanism of channel gating by four histidines that occlude the channel lumen in the closed state. We test two competing hypotheses. In the "shuttle" mechanism, the delta nitrogen atom on the extracellular side of one histidine is protonated by the incoming proton, and, subsequently, the proton on the epsilon nitrogen atom is released on the opposite side. In the "water-wire" mechanism, the gate opens because of electrostatic repulsion between four simultaneously biprotonated histidines. This allows for proton transport along the water wire that penetrates the gate. For each system, composed of the channel embedded in a hydrated phospholipid bilayer, a 1.3-ns trajectory was obtained. It is found that the states involved in the shuttle mechanism, which contain either single-protonated histidines or a mixture of single-protonated histidines plus one biprotonated residue, are stable during the simulations. Furthermore, the orientations and dynamics of water molecules near the gate are conducive to proton transfer. In contrast, the fully biprotonated state is not stable. Additional simulations show that if only two histidines are biprotonated, the channel deforms but the gate remains closed. These results support the shuttle mechanism but not the gate-opening mechanism of proton gating in M(2).

NASA Center ARC↗