The vegetation red edge of terrestrial plants is a key biosignature for the detection of life on Earth-like habitable exoplanets. Although water is essential for plants, an excess of water can limit the distribution of terrestrial vegetation. On planets with extensive water coverage and limited land, floating vegetation on the water's surface could serve as a crucial indicator of life. This study examined the spectral reflectance of floating plants across various scales, from individual leaves to lake-wide vegetation coverage. Our comparisons between individual leaves revealed that the red edge of floating plants was equivalent to or even more pronounced than that of terrestrial plants. Although water can reduce plant reflectance, the naturally low reflectance of water enhances the detection sensitivity for floating vegetation. Our observations of seasonal changes, such as the proliferation of floating plants in summer and their decline in winter, revealed significant variations in lake reflectance. By analyzing satellite images of lakes and marshes over a 5-year period, we confirmed that these seasonal variations in reflectance reliably indicated the presence of floating vegetation. The seasonal signal showed robustness to the effects of clouds, which pose another challenge on water-rich planets. We propose that floating vegetation be considered alongside, or even in place of, terrestrial vegetation in the search for extraterrestrial life.

Enantioenrichment of amino acids is essential during the early chemical evolution leading to the origin of life. However, the detailed molecular mechanisms remain unsolved. Dimerization of enantiomers is the first molecular process in the nucleation of deposition and crystallization, which are both essential for enantioenrichment. Here, we report the enantioselective interactions of dimers of chiral intermediates, i.e., aminonitriles, in both gas and water environments based on density functional theory (DFT) and more accurate coupled-cluster (CC) calculations. We show that all the aminonitriles stabilize the homochiral dimer preferentially to the heterochiral dimer in the gas phase, while this trend was not observed in water. The energies of the enantioselective interactions in aminonitriles are substantially lower compared to those in amino acids, especially isovaline. These results suggest that prebiotic enhancements of enantiomeric excess are more likely to occur in amino acids than in the aminonitrile intermediates.

Recent astronomical observations have shown that interstellar complex organic molecules (COMs) exist even in cold environments ($\sim$10 K), while various interstellar COMs have conventionally been detected in the hot gas ($\gtrsim$ 100 K) in the vicinity of high-mass and low-mass protostars. However, the formation pathway of each interstellar COM remains largely unclear. In this work, we demonstrate that an automated reaction path search based on transition state theory, which does not require predetermined pathways, is helpful for investigating the formation pathways of interstellar COMs in the gas phase. The exhaustive search within electronic ground states helps elucidate the complex chemical formation pathways of COMs at low temperatures. Here we examine the formation pathways of dimethyl ether (CH$_3$OCH$_3$) and methyl formate (HCOOCH$_3$), which are often detected in the cold and hot gas of star-forming regions. We have identified a barrierless and exothermic formation path of CH$_3$OCH$_3$ by reaction between neutral species; CH$_3$O + CH$_3$ $\rightarrow$ H$_2$CO $\cdots$ CH$_4$ $\rightarrow$ CH$_3$OCH$_3$ is the most efficient path in the large chemical network constructed by our automated reaction path search and is comparable with previous studies. For HCOOCH$_3$, we obtain complex pathways initiated from reactions between neutral species; HCOO and CH$_3$ generate HCOOCH$_3$ and its isomers without external energy. However, we also identified the competing reaction branches producing CO$_2$ + CH$_4$ and CH$_3$COOH, which would be more efficient than the formation of HCOOCH$_3$. Then the gas-phase formation of HCOOCH$_3$ through reactions between neutral species would not be efficient compared to the CH3OCH$_3$ formation.

The method of direct imaging has detected many exoplanets and made important contribution to the field of planet formation. The standard method employs angular differential imaging (ADI) technique, and more ADI image frames could lead to the results with larger signal-to-noise-ratio (SNR). However, it would need precious observational time from large telescopes, which are always over-subscribed. We thus explore the possibility to generate a converter which can increase the SNR derived from a smaller number of ADI frames. The machine learning technique with two-dimension convolutional neural network (2D-CNN) is tested here. Several 2D-CNN models are trained and their performances of denoising are presented and compared. It is found that our proposed Modified five-layer Wide Inference Network with the Residual learning technique and Batch normalization (MWIN5-RB) can give the best result. We conclude that this MWIN5-RB can be employed as a converter for future observational data.

Remote sensing of the Earth has demonstrated that photosynthesis is traceable as the vegetation red edge (VRE), which is a steep rise in the reflection spectrum of vegetation, and as solar-induced fluorescence. This study examines the detectability of biological fluorescence from two types of photosynthetic pigments, chlorophylls (Chls) and bacteriochlorophylls (BChls), on Earthlike planets with oxygen-rich/poor and anoxic atmospheres around the Sun and M dwarfs. Atmospheric absorption, such as H2O, CH4, O2, and O3, and the VRE obscure the fluorescence emissions from Chls and BChls. We find that the BChl-based fluorescence for wavelengths of 1000–1100 nm, assuming the spectrum of BChl b–bearing purple bacteria, could provide a suitable biosignature, but only in the absence of water cloud coverage or other strong absorbers near 1000 nm. The Chl fluorescence is weaker for several reasons, e.g., spectral blending with the VRE. The apparent reflectance excess is greatly increased in both the Chl and BChl cases around TRAPPIST-1, due to the fluorescence and stellar absorption lines. This could be a promising feature for detecting the fluorescence around ultracool red dwarfs using follow-up ground-based observations at high spectral resolution; however, this would require a long time around Sunlike stars, even for a LUVOIR-like space mission. Moreover, the simultaneous detection of fluorescence and the VRE is the key to identifying traces of photosynthesis, because absorption, reflectance, and fluorescence are physically connected. For further validation of the fluorescence detection, the nonlinear response of biological fluorescence as a function of light intensity could be considered.

Novel reaction pathways with the neutral radical-molecule reaction to form cytosine, a nucleobase of DNA and RNA, which can proceed in the interstellar environment, were discovered by automated reaction pathway calculations based on transition state theory. We suggested the barrierless and exothermic formation of cytosine in two steps. First, the reaction between O radical and ethynamine forms a key precursor species, NH2CCHO. Then, this radical reacts with CN and HNCH to form cytosine. This study would contribute to elucidating possible reactions on nucleobases under lower temperatures, and further tests are effective by astronomical modeling/observations and laboratory experiments.

The search for life beyond the Earth is the overarching goal of the NASA Astrobiology Program, and it underpins the science of missions that explore the environments of Solar System planets and exoplanets. However, the detection of extraterrestrial life, in our Solar System and beyond, is sufficiently challenging that it is likely that multiple measurements and approaches, spanning disciplines and missions, will be needed to make a convincing claim. Life detection will therefore not be an instantaneous process, and it is unlikely to be unambiguous-yet it is a high-stakes scientific achievement that will garner an enormous amount of public interest. Current and upcoming research efforts and missions aimed at detecting past and extant life could be supported by a consensus framework to plan for, assess and discuss life detection claims (c.f. Green et al., 2021). Such a framework could help increase the robustness of biosignature detection and interpretation, and improve communication with the scientific community and the public. In response to this need, and the call to the community to develop a confidence scale for standards of evidence for biosignature detection (Green et al., 2021), a community-organized workshop was held on July 19-22, 2021. The meeting was designed in a fully virtual (flipped) format. Preparatory materials including readings, instructional videos and activities were made available prior to the workshop, allowing the workshop schedule to be fully dedicated to active community discussion and prompted writing sessions. To maximize global interaction, the discussion components of the workshop were held during business hours in three different time zones, Asia/Pacific, European and US, with daily information hand-off between group organizers.

In a certain period of Earth's history, chlorophylls with Mg as their central metal would have been selected as the major photosynthetic pigments, reflecting the radiation in habitats. Assuming evolution in different light and material environments, different photosynthetic pigments would occur. This study is the first attempt to evaluate the physical and chemical properties of model photosynthetic pigments and their potential to function in a variety of light environments using quantum chemistry calculations. Specifically, bacteriochlorophyll b (Bchl b), phthalocyanine (Pht) and meso-dibenzoporphycene (mDBPc) were selected as template molecules, while Be, Mg, Ca, Ni, Zn, Sr, Pd, Cd, Ba, Pt, Hg, Pb and H2 were examined as the central metals in each molecule in various solvents. The results showed that the light absorption by each of these compounds varied over a range of 100 nm depending on the central metal and the surrounding solvent, and Pb produced the largest red shift in the absorption bands of all three photosynthetic pigments. The Pht molecules showed similar redox properties to the chlorophylls, suggesting that these derivatives could be substituted for the special pairs in reaction centers, while the mDBPc molecules appear to be more suitable as accessory pigments due to their extraordinarily broad absorption ranges of approximately 500 nm depending on the conditions.

Glycine, the simplest amino acid, has been intensively searched for in molecular clouds, and the comprehensive clarification of the formation path of interstellar glycine is now imperative. Among all the possible glycine formation pathways, we focused on the radical pathways revealed by Garrod (2013). In the present study, we have precisely investigated all the chemical reaction steps related to the glycine formation processes based on state-of-the-art density functional theory (DFT) calculations. We found that two reaction pathways require small activation barriers (Delta E-double dagger <= 7.75 kJ mol(-1)), which demonstrates the possibility of glycine formation even at low temperatures in interstellar space if the radical species are generated. The origin of carbon and nitrogen in the glycine backbone and their combination patterns are further discussed in relation to the formation mechanisms. According to the clarification of the atomic correspondence between glycine and its potential parental molecules, it is shown that the nitrogen and two carbons in the glycine can originate in three common interstellar molecules, methanol, hydrogen cyanide, and ammonia, and that the source molecules of glycine can be described by any of their combinations. The glycine formation processes can be categorized into six patterns. Finally, we discussed two other glycine formation pathways expected from the present DFT calculation results. (C) 2018 Elsevier B.V. All rights reserved.

As a possible formation mechanism of glycine in astrophysical environments, a reaction path via aminoacetonitrile and hydantoin (2,4-imidazolidinedione), which have been detected in an interstellar cloud and meteorites, respectively, were analyzed using the density functional theory. The formation of hydantoin from aminoacetonitrile via the Bücherer-Bergs reaction and the hydrolysis of hydantoin were investigated. The results showed that the catalytic water molecules significantly lower the reaction barriers for the formation of hydantoin. Although the highest barrier is still too high that the pathway is inactive in an interstellar medium, this reaction would proceed during the heating of the meteorite parent body.

In photosynthetic organisms, light energy is converted into chemical energy through the light absorption and excitation energy transfer (EET) processes. These processes start in light-harvesting complexes, which contain special photosynthetic pigments. The exploration of unique mechanisms in light-harvesting complexes is directly related to studies, such as artificial photosynthesis or biosignatures in astrobiology. We examined, through ab initio calculations, the light absorption and EET processes using cluster models of light-harvesting complexes in purple bacteria (LH2). We evaluated absorption spectra and energy transfer rates using the LH2 monomer and dimer models to reproduce experimental results. After the calibration tests, a LH2 aggregation model, composed of 7 or 19 LH2s aligned in triangle lattice, was examined. We found that the light absorption is red shifted and the energy transfer becomes faster as the system size increases. We also found that EET is accelerated by exchanging the central pigments to lower energy excited pigments. As an astrobiological application, we calculated light absorptions efficiencies of the LH2 in different photoenvironments.

For detecting life from reflection spectra on extrasolar planets, trace of photosynthesis is one of the indicators. However, it is not yet clear what kind of radiation environments is acceptable for photosynthesis. Light absorption in photosystems on the Earth occurs using limited photosynthetic pigments such as chlorophylls (Chls) and bacteriochlorophylls (BChls). Efficiencies of light absorption for the pigments were evaluated by calculating the specific molecular absorption spectra at the high accuracy-quantum mechanical level. We used realistic stellar radiation spectra such as F, G, K and M-type stars to investigate the efficiencies. We found that the efficiencies are increased with the temperature of stars, from M to F star. Photosynthetic pigments have two types of absorption bands, the Q(y) and Soret. In higher temperature stars like F star, contributions from the Soret region of the pigments are dominant for the efficiency. On the other hand, in lower temperature stars like M stars, the Q(y) band is crucial. Therefore, differences on the absorption intensity and the wavelength between the Q(y) and Soret band are the most important to characterize the photosynthetic pigments. Among photosynthetic pigments, Chls tend to be efficient in higher temperature stars, while BChls are efficient for M stars. Blueward of the 4000 angstrom break, the efficiencies of BChls are smaller than Chls in the higher temperature stars.

Amino acids in the primitive earth may have been originated in the interstellar medium (ISM). Many amino acids and their precursors were found in the meteorites and were detected in laboratory experiments of UV irradiation on interstellar ice analogs. Moreover, various organic molecules were detected in molecular clouds; recently the detection of amino acid has been expected, especially by ALMA In this study, we would like to make clear the mechanism of the simplest amino acid, glycine formation in the ISM using accurate quantum chemical calculation (density functional theory; DFT). Glycine formation pathway via hydantoin, which is glycine precursor detected in Murchison meteorite, were investigated. At first, the reactions in the gas-phase were examined. As a result, it was unlikely that glycine was formed during the lifetime of molecular clouds. However, there is a possibility that the reactions proceed with catalysis or the outside energies such as UV and heat. Organic molecules in considered dust grains. In a previous study, the reaction barriers lower water the basic the the and glycine with one as a simplest of

protein to study the effect of mutation to the binding sites of protein. We replace original amino acids on the surface by negatively or positively charged amino acids. We also study the effect of solvent to the binding of proteins. Our computational study may be useful for future experimental study of protein bindings. Making nano-fibers with proteins (1-3) is an interesting and challenging field. We have tried to construct nano-fibers while retaining native structure. We started with proteins which form 4-helix bundle structure (4) by two proteins, each having two helices. In our previous studies (5-6) of molecular dynamics simulation of all-atom model, we have found that IPMDH (3-isopropylmalate dehydrogenase) (7-9) is a good candidate for a building unit of constructing nano-fibers because of the high stability of the mutated IPMDH. In this study, we have performed molecular dynamics simulation of coarse-grained model of IPMDH proteins. We have introduced several mutations on the surface of IPMDH and found that the mutated IPMDHs are likely to make larger clusters than the wild-type IPMDH. 2. Simulation Model and Method We used coarse grained model of IPMDH with MARTINI force field (10), where one interaction point represents on average four heavy atoms. There are four kinds of interaction points in MARTINI force field: polar, nonpolar, apolar and charged. Using coarse grained model, we can perform simulation of long-time behavior of large scale system. To check the model, we calculated radial distribution function for both all-atom model and coarse grained model, and obtained similar results.