Standard mark table and standard USCI-CF table of the point group D6h. Unification of candidates derived from different D6h-skeletons

Combined-permutation representations (CPRs) for characterizing -skeletons (a benzene skeleton, a Haworth-projected skeleton, a superphane skeleton, and a coronene skeleton) are constructed by starting from respective sets of generators, where the permutation of each generator is combined with a mirror-permutation of 2-cycle to treat both achiral and chiral substituents under the GAP system. Thereby, the CPR of degree 8 (= 6 + 2) for the benzene skeleton, the CPR of degree 14 (= 12 + 2) for the Haworth-projected skeleton, the CPR of degree 14 (= 12 + 2) for the superphane skeleton, the CPR of degree 14 (= 12 + 2) for the coronene skeleton are generated to give primary mark tables (tables of marks) based on these CPRs. These primary mark tables generated by the GAP system are different in the sequence of subgroups from each other, although they stem from the same point group . They are unified into a single standard mark table by means of a newly-devised GAP function MarkTableforUSCI. Moreover, another newly-devised GAP function constructUSCITable is employed to construct a standard USCI-CF (unit-subduced-cycle-index-with-chirality-fittingness) table concordantly. After a set of PCI-CFs (partial cycle indices with chirality fittingness) is calculated for each skeleton, symmetry-itemized combinatorial enumeration is conducted by means of the PCI method of Fujita’s USCI approach (S. Fujita, Symmetry and Combinatorial Enumeration in Chemistry, Springer-Verlag, Berlin-Heidelberg, 1991).

Novel Therapies for Tongue Squamous Cell Carcinoma Patients with High-Grade Tumors

Background: Tongue squamous cell carcinoma (TSCC) patients with high-grade tumors usually suffer from high occurrence and poor prognosis. The current study aimed at finding the biomarkers related to tumor grades and proposing potential therapies by these biomarkers. Methods: The mRNA expression matrix of TSCC samples from The Cancer Genome Atlas (TCGA) database was analyzed to identify hub proteins related to tumor grades. The mRNA expression patterns of these hub proteins between TSCC and adjacent control samples were validated in three independent TSCC data sets (i.e., GSE9844, GSE30784, and GSE13601). The correlation between cell cycle index and immunotherapy efficacy was tested on the IMvigor210 data set. Based on the structure of hub proteins, virtual screening was applied to compounds to find the potential inhibitors. Results: A total of six cell cycle biomarkers (i.e., BUB1, CCNB2, CDC6, CDC20, CDK1, and MCM2) were selected as hub proteins by protein–protein interaction (PPI) analysis. In the validation data sets, the mRNA expression levels of these hub proteins were higher in tumor samples versus normal controls. The cell cycle index was constructed by the mRNA expression levels of these hub proteins, and patients with a high cell cycle index demonstrated favorable drug response to the immunotherapy. Three small molecules (i.e., ZINC100052685, ZINC8214703, and ZINC85537014) were found to bind with hub proteins and selected as drug candidates. Conclusion: The cell cycle index might provide a novel reference for selecting appropriate cancer patient candidates for immunotherapy. The current research might contribute to the development of precision medicine and improve the prognosis of TSCC.

Application of GAP (groups, algorithms and programming) system to stereoisograms for characterizing RS-stereoisomers of cubane derivatives

The PCI (Partial-Cycle-Index) method of Fujita’s USCI (Unit-Subduced-CycleIndex) approach has been applied to symmetry-itemized enumerations of cubane derivatives, where groups for specifying three-aspects of symmetry, i.e., the point group for chirality/achirality, the RS-stereogenic group for RS-stereogenicity/RS-astereogenicity, and the LR-permutation group for sclerality/ascrelarity are considered as the subgroups of the RS-stereoisomeric group . Five types of stereoisograms are adopted as diagrammatical expressions of , after combined-permutation representations (CPR) are created as new tools for treating various groups according to Fujita’s stereoisogram approach. The use of CPRs under the GAP (Groups, Algorithms and Programming) system has provided new GAP functions for promoting symmetry-itemized enumerations. The type indices for characterizing stereoisograms (e.g., for a type-V stereoisogram) have been sophisticated into RS-stereoisomeric indices (e.g., for a cubane derivative with the composition ). The type-V stereoisograms for cubane derivatives with the composition are discussed under extended pseudoasymmetry as a new concept.

The pulse of a montane ecosystem: coupling between daily cycles in solar flux, snowmelt, transpiration, groundwater, and streamflow at Sagehen Creek and Independence Creek, Sierra Nevada, USA

Water levels in streams and aquifers often exhibit daily cycles during rainless periods, reflecting daytime extraction of shallow groundwater by evapotranspiration (ET) and, during snowmelt, daytime additions of meltwater. These cycles can aid in understanding the mechanisms that couple solar forcing of ET and snowmelt to changes in streamflow. Here we analyze 3 years of 30 min solar flux, sap flow, stream stage, and groundwater level measurements at Sagehen Creek and Independence Creek, two snow-dominated headwater catchments in California's Sierra Nevada mountains. Despite their sharply contrasting geological settings (most of the Independence basin is glacially scoured granodiorite, whereas Sagehen is underlain by hundreds of meters of volcanic and volcaniclastic deposits that host an extensive groundwater aquifer), both streams respond similarly to snowmelt and ET forcing. During snow-free summer periods, daily cycles in solar flux are tightly correlated with variations in sap flow, and with the rates of water level rise and fall in streams and riparian aquifers. During these periods, stream stages and riparian groundwater levels decline during the day and rebound at night. These cycles are reversed during snowmelt, with stream stages and riparian groundwater levels rising during the day in response to snowmelt inputs and falling at night as the riparian aquifer drains. Streamflow and groundwater maxima and minima (during snowmelt- and ET-dominated periods, respectively) lag the midday peak in solar flux by several hours. A simple conceptual model explains this lag: streamflows depend on riparian aquifer water levels, which integrate snowmelt inputs and ET losses over time, and thus will be phase-shifted relative to the peaks in snowmelt and evapotranspiration rates. Thus, although the lag between solar forcing and water level cycles is often interpreted as a travel-time lag, our analysis shows that it is mostly a dynamical phase lag, at least in small catchments. Furthermore, although daily cycles in streamflow have often been used to estimate ET fluxes, our simple conceptual model demonstrates that this is infeasible unless the response time of the riparian aquifer can be determined. As the snowmelt season progresses, snowmelt forcing of groundwater and streamflow weakens and evapotranspiration forcing strengthens. The relative dominance of snowmelt vs. ET can be quantified by the diel cycle index, which measures the correlation between the solar flux and the rate of rise or fall in streamflow or groundwater. When the snowpack melts out at an individual location, the local groundwater shifts abruptly from snowmelt-dominated cycles to ET-dominated cycles. Melt-out and the corresponding shift in the diel cycle index occur earlier at lower altitudes and on south-facing slopes, and streamflow integrates these transitions over the drainage network. Thus the diel cycle index in streamflow shifts gradually, beginning when the snowpack melts out near the gauging station and ending, months later, when the snowpack melts out at the top of the basin and the entire drainage network becomes dominated by ET cycles. During this long transition, snowmelt signals generated in the upper basin are gradually overprinted by ET signals generated lower down in the basin. The gradual springtime transition in the diel cycle index is mirrored in sequences of Landsat images showing the springtime retreat of the snowpack to higher elevations and the corresponding advance of photosynthetic activity across the basin. Trends in the catchment-averaged MODIS enhanced vegetation index (EVI2) also correlate closely with the late springtime shift from snowmelt to ET cycles and with the autumn shift back toward snowmelt cycles. Seasonal changes in streamflow cycles therefore reflect catchment-scale shifts in snowpack and vegetation activity that can be seen from Earth orbit. The data and analyses presented here illustrate how streams can act as mirrors of the landscape, integrating physical and ecohydrological signals across their contributing drainage networks.

A Novel Method for Inference of Chemical Compounds of Cycle Index Two with Desired Properties Based on Artificial Neural Networks and Integer Programming

Inference of chemical compounds with desired properties is important for drug design, chemo-informatics, and bioinformatics, to which various algorithmic and machine learning techniques have been applied. Recently, a novel method has been proposed for this inference problem using both artificial neural networks (ANN) and mixed integer linear programming (MILP). This method consists of the training phase and the inverse prediction phase. In the training phase, an ANN is trained so that the output of the ANN takes a value nearly equal to a given chemical property for each sample. In the inverse prediction phase, a chemical structure is inferred using MILP and enumeration so that the structure can have a desired output value for the trained ANN. However, the framework has been applied only to the case of acyclic and monocyclic chemical compounds so far. In this paper, we significantly extend the framework and present a new method for the inference problem for rank-2 chemical compounds (chemical graphs with cycle index 2). The results of computational experiments using such chemical properties as octanol/water partition coefficient, melting point, and boiling point suggest that the proposed method is much more useful than the previous method.

Methodological grounds for the development of systematic approach in applied psychological diagnostics of patients with socially significant diseases

The theoretical subject of this research is personality of a patient with socially significant diseases. The goal consists in determination of methodological grounds for selecting a universal set of psychodiagnostic methods for the patients with socially significant diseases. Theoretical analysis is conducted on the results relevant Russian and foreign psychological empirical research that allow describing personality of a patient with socially significant diseases. The author systematizes the data based on biopsychosocionoetic model proposed by G. V. Zalevsky, which reveals the elements of psychological diagnostics and psychological work in accordance with the components of functionality of the psyche: physical Self, social Self, actual Self, and spiritual Self. It is established that modern research usually reveals 1-2 components of the structural Self of the psyche. The article offers a combination of methods that can lay the foundation for systematic psychodiagnostic study of personality of a patient with socially significant diseases. For determining the actual Self, actual Self, social Self, and maladaptive traits, the author suggest to use the following:1) for studying the aspects of actual Self: Individual-typological questionnaire By L. N. Sobchik;: Strategies of Coping Behavior, Life Cycle Index, Integrative Anxiety Test; Beck Depression Inventory;2) for studying social Self: the Scale for Measuring Subjective Feeling of Loneliness in adaptation of N. E. Vodopyanova, Multidimensional Scale of Perceived Social Support3) for studying spiritual Self: Reconceptualized test of life-meaning orientations by D. A. Leontiev's4) for physical Self: Giessen Subjective Complaints ListThe indicated methodologies allow implementing the systemic-structural principle, achieving a holistic picture of functionality of the psyche in diagnostics of a patient.

The pulse of a montane ecosystem: coupled daily cycles in solar flux, snowmelt, transpiration, groundwater, and streamflow at Sagehen and Independence Creeks, Sierra Nevada, USA

Water levels in streams and aquifers often exhibit daily cycles during rainless periods, reflecting diurnal extraction of shallow groundwater by evapotranspiration (ET) and, during snowmelt, diurnal additions of meltwater. These cycles can potentially aid in understanding the mechanisms that couple solar forcing of ET and snowmelt to variations in streamflow. Here we analyze three years of 30-minute solar flux, sap flow, stream stage, and groundwater level measurements at Sagehen Creek and Independence Creek, two snow-dominated headwater catchments in California's Sierra Nevada mountains. During snow-free summer periods, daily cycles in solar flux are tightly correlated with variations in sap flow, and with the rates of water level rise and fall in streams and riparian aquifers. During these periods, stream stages and riparian groundwater levels decline during the day and rebound during the night. During snowmelt, daily cycles in solar flux have the opposite effect, with stream stages and riparian groundwater levels rising during the day in response to snowmelt inputs, and declining at night as the riparian aquifer drains. The mid-day peak in solar flux coincides with the fastest rates of water level rise and decline (during snowmelt and ET-dominated periods, respectively), not with the maxima or minima in water levels themselves. A simple conceptual model explains these temporal patterns: streamflows depend on riparian aquifer water levels, which integrate snowmelt inputs and ET losses over time, and thus will be phase-shifted relative to the peaks in snowmelt and evapotranspiration rates. The highest and lowest riparian water levels (for snowmelt and ET cycles, respectively) will not occur at mid-day when the solar forcing is strongest, but rather in the late afternoon when the solar forcing declines enough that the riparian aquifer transiently achieves mass balance. Thus, although the lag between solar forcing and water level cycles is often interpreted as a travel-time lag, our analysis shows that it is predominantly a dynamical phase lag, at least in small catchments. Furthermore, although daily cycles in streamflow have often been used to estimate ET fluxes, our simple conceptual model demonstrates that this is infeasible unless the time constant of the riparian aquifer can be determined. As the snowmelt season progresses, snowmelt forcing of groundwater and streamflow weakens and evapotranspiration forcing strengthens. Because these two forcings have opposite phases, groundwater and stream level variations reflect the balance between them. The relative dominance of snowmelt vs. ET can be quantified by the diel cycle index, the correlation coefficient between the solar flux and the rate of rise or fall in streamflow or groundwater, which will be close to +1 and 1 when water level cycles are dominated by snowmelt and ET, respectively. When the snowpack melts out at an individual location, the diel cycle index in the local groundwater shifts abruptly from snowmelt-dominated cycles to ET-dominated cycles. Streamflow, however, integrates these transitions over the drainage network. Thus the transition in the streamflow diel cycle index begins when the snowpack melts out near the gauging station, and ends, months later, when the snowpack melts out at the top of the basin and the entire drainage network becomes dominated by ET cycles. During this long transition, Sagehen Creek's upper reaches exhibit snowmelt cycles at the same time that its lower reaches exhibit ET cycles, implying that snowmelt signals generated in the upper basin are overprinted by ET signals generated lower down in the basin. Sequences of Landsat images show that the gradual springtime transition in the diel cycle index mirrors the springtime retreat of the snowpack to higher and higher elevations, and the corresponding advance of photosynthetic activity across the basin. Furthermore, trends in the catchment-averaged MODIS enhanced vegetation index (EVI2) correlate closely with both the late springtime shift from snowmelt to ET cycles and the autumn shift back toward snowmelt cycles. The data and analyses presented here illustrate how streams can act as mirrors of the landscape, integrating physical and ecohydrological signals across their contributing drainage networks.