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Molecular information theory meets protein folding

We propose an application of molecular information theory to analyze the folding of single domain proteins. We analyze results from various areas of protein science, such as sequence-based potentials, reduced amino acid alphabets, backbone configurational entropy, secondary structure content, residue burial layers, and mutational studies of protein stability changes. We found that the average information contained in the sequences of evolved proteins is very close to the average information needed to specify a fold ~2.2 ± 0.3 bits/(site operation). The effective alphabet size in evolved proteins equals the effective number of conformations of a residue in the compact unfolded state at around 5. We calculated an energy-to-information conversion efficiency upon folding of around 50%, lower than the theoretical limit of 70%, but much higher than human built macroscopic machines. We propose a simple mapping between molecular information theory and energy landscape theory and explore the connections between sequence evolution, configurational entropy and the energetics of protein folding.

Ignacio E. Sánchez

Impact of magnetic and electric fields on the free energy to form a calcium carbonate ion-pair

Electromagnetic fields are used in water treatment and desalination to regulate scale formation and extend the lifetime of membranes. External electric and magnetic fields can promote or suppress mineral nucleation and growth. However, the molecular-scale mechanisms of such processes remain unknown. Computing the free energies needed to form ion pairs under external fields provides important insights into understanding the elemental steps during the initial formation of mineral scales. In this paper, we used molecular dynamics combined with metadynamics simulations to investigate the free energies of forming the [Ca–CO 3 ] 0 ion pair, a fundamental building block of carbonate scales, under a range of magnetic (up to 10 T) and electric (up to 10 V m −1 ) fields in water. The presence of constant magnetic or electric fields favored the ion pairing reaction and lowered the free energies by up to 3% to 6%. The internal energy and entropic components of the free energy showed significant changes and exhibited non-linear behavior with increasing field strength. The [Ca–CO 3 ] 0 ion pairing is an entropy-driven process in the absence of an external field, but the mechanism shifts to an internal energy-driven process under selected external fields, suggesting possible changes in the nucleation pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Thermodynamic origin of the pressure-induced Invar effect: General criterion and experimental study of Fe 68 ⁢Pd 32

Synchrotron X-ray diffraction measurements were performed on 57 Fe 68 Pd 32 at multiple pressures and two temperatures in a diamond-anvil cell. Between 4 and 11GPa, the thermal expansion was zero or slightly negative. This pressure-induced Invar effect was studied further with 57 Fe nuclear forward scattering and nuclear resonant inelastic X-ray scattering to obtain information on the pressure-induced changes in both the magnetization and the phonon density of states. Magnetic entropy and phonon entropy were obtained from these results, the latter with additional measurements from inelastic neutron scattering to account for the contributions from Pd atoms. The dependencies of these entropies on pressure gave the magnetic and phonon contributions to thermal expansion. These canceled in the region of pressure-induced Invar behavior, even though they individually increased by more than a factor of 2 below the Curie pressure. The behavior of phonons gives evidence for spin-phonon interactions in Fe 68 Pd 32 . A general explanation of the pressure-induced Invar effect is presented, showing that Invar behavior is typically expected at a pressure P* below a magnetic transition at pressure PC. The difference in pressure P C − P* scales with the fractional reduction in magnetic exchange interaction divided by the average Gr¨uneisen parameter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Does Collection Time Bias the Ecology of Cleanroom Air Samples?

Microbial monitoring of astromaterials collections has taken on increased importance with the return of biologically sensitive samples from the asteroids Ryugu and Bennu and the initiation of the Mars Sample Return Program. Terrestrial bacteria and fungi can alter the mineralogy and organic composition of our collections causing irreversible contamination of pristine samples and increasing the risk of false positives for life detection measurements. NASA has conducted routine microbial monitoring of its existing collections since 20181. Initial monitoring focused on surface samples collected with foam swabs. Although, airborne microbiology is often decoupled from surface microbiology in the built environment2 culture-based air sampling techniques like impactors were not compliant with existing contamination control requirements. Bringing organic rich media, gelatin or liquids into curation cleanrooms presents an unacceptable risk to pristine samples. In 2022 NASA purchased a materials complaint air sampler and began collecting air samples from the cleanrooms in addition to surface samples3. The new instrument uses an electret filter to collect samples that are suitable for cultivating organisms or for direct DNA sequencing. Preliminary DNA sequencing results appeared to indicate that longer sampling times biased the microbial community in favor of hearty, spore-forming bacteria3. We present the results of a study comparing overnight sampling (17 hours) to short (1 hour) sampling of unoccupied curation cleanrooms. The results will help us optimize our monitoring protocols and develop a more detailed inventory of the ecology of astromaterials curation cleanrooms. Methods: We analyzed 72 paired air samples from six different cleanrooms including the meteorite processing lab (ISO 7 equivalent, 16 samples), the lunar lab (ISO 6 equivalent, 10 samples), the stardust lab (ISO 5 equivalent 14 samples), the OSIRIS-REx lab (ISO 5 equivalent, 12 samples), the Hayabusa2 lab (ISO 5 equivalent, 14 samples), and the Genesis lab (ISO 4 equivalent, 6 samples). All the samples were collected with an InnovaPrep Bobcat air sampler operating at a sampling rate of 200 L/min. The sampler operates for 5 minutes out of every 20 minute period. Half of the samples were collected by filtering 3,000L (15 min. of active sampling) of air across an electret filter for one hour. The rest of the samples were collected by filtering approximately 51,000 L air across the filter overnight (~17 hours, 255 min. of active sampling). Cells were eluted from the filter using 6-7 ml of pressurized 0.15% tween 20 in PBS (phosphate buffered saline). This liquid was used to cultivate bacteria according to previously published methods1,4,5 and for DNA extraction and next generation sequencing. DNA was extracted with a Qiagen MagAttract PowerMicrobiome kit6. To identify bacteria and archaea, the 16S rRNA gene was amplified using Earth Microbiome primers for the V4 region 7. The amplified DNA was sequenced on an Illumina MiSeq using a V3 reagent kit. The resulting sequences were processed using DADA2 and QIIME2 as implemented on the EDGE bioinformatics platform8–10. Results: Only two of the 72 samples had no amplifiable DNA. Amplified DNA concentrations ranged from 2.67 – 0.272 ng/µl. The median concentration of amplified DNA for the 1 hour samples was 0.770 ± 0.368 ng/µl. The median concentration of amplified DNA for the overnight samples was 0.877 ± 0.434 ng/µl. On average the overnight samples had slightly more sequences (58,960 vs. 59,456) and ASV’s (amplicon sequence variants) (60 vs 64.5) than the one hour samples, but these differences are not statistically significant. The most abundant ASV in every sample mapped to the genus Cupravidus. ASV’s mapping to the genuses Bacillus, Schlegelella, Thermus, and Staphylococcus were also common. Discussion and Future Work: Alpha diversity statistics like Shannon Entropy and Faith Phylogenetic Diversity are used to describe the diversity of organisms in a single sample. If a longer sampling time was biasing the data, we would expect to see a change in these diversity statistics vs. sample time. However, we did not observe this in our data. The median Shannon entropy was slightly higher for the overnight samples (3.773 vs 3.611) as was the Faith Phylogenetic Diversity (4.042 vs 3.596), but both values were within a standard deviation of each other for the two sampling times (Fig. 1). It is unlikely, that the longer sampling time is introducing bias into our data. We do observe a significant decrease in diversity when comparing the air samples by lab. The Genesis lab (ISO 4 equivalent) has a lower median number of ASV’s (45.5) than the other labs (62). Median values for Shannon Entropy (3.717 vs. 3.430) and Faith Phylogenetic Diversity (3.796 vs. 3.548) are also lower for Genesis, but those values are with one standard deviation of each other for the different sampling times. This is consistent with previous culture-based results suggesting that the environment in cleanrooms tends to select for a core group of organisms capable of surviving under dry, low nutrient, conditions. The presence of the ASV’s mapping to Cupravidus and Thermus in our sequencing blanks and controls suggests that several of the most common organisms in our samples represent contaminants from the reagents used to perform the DNA extractions and sequencing. Further work is needed to identify these contaminants, remove them from our data and recalculate the diversity statistics. This is a systematic error. Therefore, we do not expect removing the sequencing contaminants to change our conclusions. Longer air sample collection times appear to result in slightly higher diversity and do not bias the results towards “hardy” bacteria like spore-formers. Based on these preliminary results we conclude that sampling at least 3,000 liters of air is sufficient to capture the microbial diversity of cleanrooms, and that air samples can also be collected overnight without negatively impacting diversity. These results allow us to be flexible when designing microbial monitoring plans so that they do not interfere with routine lab activity. References: 1. Regberg, A. B. et al. 49th Lunar and Planetary Science Conference (2018). 2. The United States Pharmacopeial Convention. USP General Chapter <1116> (2013). 3. Regberg, A. B., et al. 54th Lunar and Planetary Science Conference (2023). 4. Regberg, A. B. et al. 53rd Lunar and Planetary Science Conference ( 2022). 5. Davis, R. E.,et al. 50th Lunar and Planetary Science Conference (2019). 6. Qiagen. MagAttract® PowerMicrobiome® DNA/RNA EP Kit Handbook. (2018). 7. Walters, W. et al. mSystems 1, (2015). 8. Callahan, B. J. et al. Nat. Methods 13, 581–583 (2016). 9. Hall, M. & Beiko, R. G. Microbiome Analysis: Methods and Protocols113–129 (Springer, 2018). 10. Philipson, C. et al. Bio-Protoc. 7, e2622 (2017).

A. B. Regberg

Adaptive analog video signal conditioner

This paper presents an adaptive analog video signal conditioner. This system supplements conventional irises and automatic gain controls to condition video signals for digitizing with a uniform analog-to-digital converter. Employing two degree of freedom, this circuit adjusts an analog gain and analog offset to increase the average information content of digitized images as defined by an entropy measure. The globally near-optimized implementation tracks smoothly to adapt to changing scene conditions.

Jeong, Cheol-Ho

Consistent large-eddy simulation of a temporal mixing layer laden with evaporating drops : Part 1. Direct numerical simulation formulation and a priori analysis

This paper is organized as follows. In § 2, we present the DNS formulation. This formulation consists of a set of coupled conservation equations for the gas phase and the liquid phase (i.e. the drops). The coupling describing the interaction between the two phases is provided in the gas-phase conservation equations by source terms. In § 3, we analyse the DNS results; in particular, we evaluate the adopted form of the heat and mass fluxes. The gas-phase LES equations are developed in § 4 and assumptions that may simplify these equations are examined using the DNS database. Thereafter, the contribution of the source terms is examined by considering the budget of the LES equations. The final form of the LES equations are then presented, in which only the SGS fluxes and the FSTs need be modelled. A parallel perspective on the importance of the source terms is presented in § 5, wherein the irreversible entropy production (i.e. the dissipation) expression for two-phase flow with phase change is derived and evaluated for transitional DNS and the filtered flow fields. Models for the FSTs appearing in the LES equations are investigated in § 6, while several constantcoefficient SGS models are proposed and calibrated in § 7. The present study aims to create simple models so that the modelling approach can be validated by means of an SGS models are proposed and calibrated in § 7. The present study aims to create simple models so that the modelling approach can be validated by means of an a posteriori study.

"Okong'o, Nora A.", 'Bellan, Josette

Overcoming the Entropy Penalty of Direct Air Capture for Efficient Gigatonne Removal of Carbon Dioxide

Atmospheric carbon poses an existential threat to civilization via global climate change. Hundreds of gigatonnes of carbon dioxide must be removed from earth’s atmosphere in the next three decades, necessitating a low-cost, energy-efficient process to extract low concentrations of carbon dioxide for conversion to a stable material permanently stored for thousands of years. In this work, the challenge of removing gigatonnes of CO 2 is described via the scale of effort and the thermodynamics of collecting and reducing this diffuse chemical, the accumulation of which imparts a substantial entropy penalty on any atmospheric carbon capture process. The methods of CO 2 reduction combined with upstream direct air capture (DAC) including absorption, membrane separation, and adsorption are compared with biomass torrefaction and permanent burial (BTB). A Monte Carlo model assesses the mass, energy, and economics of the full process of biomass torrefaction from biomass collection and transport to stable carbon burial to determine that 95% of scenarios could remove carbon for less than $200 per CO 2 -tonne-equivalent. Torrefied carbon is further discussed for its long-term stability and availability at the scale required to substantially mitigate the threat of climate change.

biomass

Shock melting and vaporization of lunar rocks and minerals.

The entropy associated with the thermodynamic states produced by hypervelocity meteoroid impacts at various velocities are calculated for a series of lunar rocks and minerals and compared with the entropy values required for melting and vaporization. Taking into account shock-induced phase changes in the silicates, we calculate that iron meteorites impacting at speeds varying from 4 to 6 km/sec will produce shock melting in quartz, plagioclase, olivine, and pyroxene. Although calculated with less certainty, impact speeds required for incipient vaporization vary from 7 to 11 km/sec for the range of minerals going from quartz to periclase for aluminum (silicate-like) projectiles. The impact velocities, which are required to induce melting in a soil, are calculated to be in the range of 3 to 4 km/sec, provided thermal equilibrium is achieved in the shock state.

Ahrens, T. J.

Spectral line similarity in the geomagnetic dipole field variations and length of day fluctuations

Power spectral density analysis using Burg's maximum entropy method (MEM) was applied to the geomagnetic dipole field and its rate of change for the years 1901-1969. Both spectra indicate relative maxima at 0.015 cycle/yr and its harmonics. These maxima correspond approximately to 66-, 33-, 22-, 17-, 13-, 11-, and 9-year spectral lines. The application of the same analysis techniques to the length of day (l.o.d.) fluctuations for the period 1865-1961 reveals similar spectral characteristics. The existence of the common spectral peaks with periods of 66 and 33 years in the l.o.d. fluctuations and the geomagnetic dipole field is clearly established. The existence of the higher harmonics is somewhat uncertain because of the line-splitting problem in the MEM spectral analysis. It is suggested that the spectral line similarity in the l.o.d. fluctuations and the dipole field variations is related to the motion within the earth's fluid core during the past 100 years.

Jin, R.-S.

Metastable sound speed in gas-liquid mixtures

A new method of calculating speed of sound for two-phase flow is presented. The new equation assumes no phase change during the propagation of an acoustic disturbance and assumes that only the total entropy of the mixture remains constant during the process. The new equation predicts single-phase values for the speed of sound in the limit of all gas or all liquid and agrees with available two-phase, air-water sound speed data. Other expressions used in the two-phase flow literature for calculating two-phase, metastable sound speed are reviewed and discussed. Comparisons are made between the new expression and several of the previous expressions -- most notably a triply isentropic equation as used, a triply isentropic equation as used, among others, by Karplus and by Wallis. Appropriate differences are pointed out and a thermodynamic criterion is derived which must be satisfied in order for the triply isentropic expression to be thermodynamically consistent. This criterion is not satisfied for the cases examined, which included two-phase nitrogen, air-water, two-phase parahydrogen, and steam-water. Consequently, the new equation derived is found to be superior to the other equations reviewed.

Bursik, J. W.

Application of digital image processing techniques to astronomical imagery, 1979

Several areas of applications of image processing to astronomy were identified and discussed. These areas include: (1) deconvolution for atmospheric seeing compensation; a comparison between maximum entropy and conventional Wiener algorithms; (2) polarization in galaxies from photographic plates; (3) time changes in M87 and methods of displaying these changes; (4) comparing emission line images in planetary nebulae; and (5) log intensity, hue saturation intensity, and principal component color enhancements of M82. Examples are presented of these techniques applied to a variety of objects.

Lorre, J. J.

Squeezed states and graviton-entropy production in the early universe

Squeezed states are a very useful framework for the quantum treatment of tensor perturbations (i.e. gravitons production) in the early universe. In particular, the non equilibrium entropy growth in a cosmological process of pair production is completely determined by the associated squeezing parameter and is insensitive to the number of particles in the initial state. The total produced entropy may represent a significant fraction of the entropy stored today in the cosmic blackbody radiation, provided pair production originates from a change in the background metric at a curvature scale of the Planck order. Within the formalism of squeezed thermal states it is also possible to discuss the stimulated emission of gravitons from an initial thermal bath, under the action of the cosmic gravitational background field. We find that at low energy the graviton production is enhanced, if compared with spontaneous creation from the vacuum; as a consequence, the inflation scale must be lowered, in order not to exceed the observed CMB quadrupole anisotropy. This effect is important, in particular, for models based on a symmetry-breaking transition which require, as initial condition, a state of thermal equilibrium at temperatures higher than the inflation scale and in which inflation has a minimal duration.

Giovannini, Massimo

Thermodynamics of calcium binding to heparin: Implications of solvation and water structuring for polysaccharide biofunctions

Heparan sulfates are found in all animal tissues and have essential roles in living systems. This family of biomacromolecules modulates binding to calcium ions (Ca 2+ ) in low free energy reactions that influence biochemical processes from cell signaling and anticoagulant efficacy to biomineralization. Despite their ubiquity, the thermodynamic basis for how heparans and similarly functionalized biomolecules regulate Ca 2+ interactions is not yet established. Using heparosan (Control) and heparins with different positions of sulfate groups, we quantify how SO 3 − and COO − content and SO 3 − position modulate Ca 2+ binding by isothermal titration calorimetry. The free energy of all heparin-Ca2+ interactions (ΔG rxn ) is dominated by entropic contributions due to favorable water release from polar, hydrophilic groups. Heparin with both sulfate esters (O-SO 3 − ) and sulfamides (N-SO 3 − ) has the strongest binding to Ca 2+ compared to heparosan and to heparin with only O-SO 3 − groups (~3X). By linking Ca 2+ binding thermodynamics to measurements of the interfacial energy for calcite (CaCO 3 ) crystallization onto polysaccharides, we show molecule-specific differences in nucleation rate can be explained by differences in water structuring during Ca 2+ interactions. A large entropic term (-TΔS rxn ) upon Ca 2+ –polysaccharide binding correlates with high interfacial energy to CaCO 3 nucleation. Combining our measurements with literature values indicates many Ca 2+ –polysaccharide interactions have a shared thermodynamic signature. The resulting enthalpy–entropy compensation relationship suggests these interactions are generally dominated by water restructuring involving few conformational changes, distinct from Ca 2+ –protein binding. Our findings quantify the thermodynamic origins of heparin-specific interactions with Ca 2+ and demonstrate the contributions of solvation and functional group position during biomacromolecule-mediated ion regulation.

15 GEOTHERMAL ENERGY

Structure of V(H2)n(+) Clusters for n = 1-6

Geometries, vibrational frequencies, spin states, H2 binding energies, and Delta(S) values have been determined for V(H2)n(+), for n = 1-6, using the B3LYP hybrid functional. The binding energies and Delta(S) values are in good agreement with experiment, thus showing that the B3LYP functional offers a reliable approach for optimizing the geometry and determining the H2 binding energies for this system. The calculations show that the increase in the binding energy and entropy associated with the addition of the sixth H2 to V(+) is due to a change in spin state from quintet for the smaller clusters to triplet for V(H2)6(+). The results for V(H2)n(+) are compared with those for CO(H2)n(+).

Maitre, Philippe

An Efficient Variable-Length Data-Compression Scheme

Adaptive variable-length coding scheme for compression of stream of independent and identically distributed source data involves either Huffman code or alternating run-length Huffman (ARH) code, depending on characteristics of data. Enables efficient compression of output of lossless or lossy precompression process, with speed and simplicity greater than those of older coding schemes developed for same purpose. In addition, scheme suitable for parallel implementation on hardware with modular structure, provides for rapid adaptation to changing data source, compatible with block orientation to alleviate memory requirements, ensures efficiency over wide range of entropy, and easily combined with such other communication schemes as those for containment of errors and for packetization.

Cheung, Kar-Ming

Entropy-defect synergy for dual luminescence mechanism in spinel: Time-resolved anti-counterfeiting and fingerprint visualization

Multimodal luminescent materials, while promising for anti-counterfeiting, often lack dynamic time-dependent responses and controllable spatial distribution, limiting their encryption capabilities in the spatiotemporal dimension. Here, this work presents a coordinated control strategy based on entropy and defect engineering, and uses a backpropagation (BP) neural network for material screening to successfully prepare spinel Mg 0.8 (Fe 0.04 Co 0.04 Ni 0.04 Cu 0.04 Zn 0.04 )Cr 2 O 4 (MgA 5 CO) phosphors with time-dependent dynamic luminescence behavior. This phosphor simultaneously activated the d-d transition luminescence (∼618 nm) derived from Co 2+ /Cr 3+ and the defect luminescence (∼398 nm) related to zinc vacancies (V Zn ) in a single-phase solid solution. The phosphor exhibits a time-dependent color evolution from pink to purple under fixed-wavelength excitation, due to the different excited-state dynamics and decay lifetimes associated with the d-d transition and defect luminescence. Structural characterization and spectral analysis confirmed the existence of V Zn and its significant role in defect luminescence process. The fluorescent and dynamic luminescent properties of entropy-based spinel oxide enable its use in advanced anti-counterfeiting applications like fingerprint recognition and color-changing dedicated anti-counterfeiting mark, showing promise in high-end and time-dynamic anti-counterfeiting fields. This research not only developed a new type of fluorescent dynamic anti-counterfeiting material, but also provided a new idea for constructing advanced optical functional materials with multiple luminescence mechanisms.

Defect project

Why Is the Overheating Problem Difficult: the Role of Entropy

The development of computational fluid dynamics over the last few decades has yielded enormous successes and capabilities being routinely employed today; however there remain some open problems to be properly resolved-some are fundamental in nature and some resolvable by operational changes. These two categories are distinguished and broadly explored previously. One, that belongs to the former, is the so-called overheating problem, especially in rarefying flow. This problem up to date still dogs every method known to the author; a solution to it remains elusive. The study in this paper concludes that: (1) the entropy increase is quantitatively linked to the increase in the temperature increase, (2) it is argued that the overheating is inevitable in the current shock capturing or traditional finite difference framework, and (3) a simple hybrid method is proposed that removes the overheating problem in the rarefying problems, but also retains the property of accurate shock capturing. This remedy (enhancement of current numerical methods) can be included easily in the present Eulerian codes.

Liou, Meng-Sing