Differential Overlap Research Articles

Context-dependent neural preparation for information relevance vs. probability

Abstract Preparation is a top-down phenomenon known to improve performance across different situations. In light of recent electrophysiological findings that suggest that anticipatory neural preactivations linked to preparation are context-specific and do not generalize across domains, in the current study we used fMRI to investigate the brain regions involved in these differential patterns. We applied multivariate decoding to data obtained in a paradigm where, in different blocks, cues provided information about the relevance or probability of incoming target stimuli. Results showed that the anticipated stimulus category was pre-activated in both conditions, mostly in different brain regions within the ventral visual cortex and with differential overlap with actual target perception. Crucially, there was scarce cross-classification across attention and expectation contexts except on a patch of the fusiform gyrus, indicating mostly differential neural coding of anticipated contents in relevance and probability scenarios. Finally, a model-based fMRI-EEG fusion showed that these regions differentially code for specific conditions during preparation, as well as specifically preparing for category anticipation in a ramping-up manner. Overall, our results stress the specificity of anticipatory neural processing depending on its informative role while highlighting a key hub of commonality in the fusiform gyrus.

Differential etiologic associations of heroin use and prescription opioid misuse with psychopathology.

Patterns of association with externalizing and internalizing features differ across heroin use and prescription opioid misuse (POM). The present study examined whether heroin use and POM display differential etiologic overlap with symptoms of conduct disorder (CD), adult antisocial behavior (AAB), and major depressive episodes (MDEs), how aggregating heroin use and POM into a single phenotype may bias results, and explored potential sex differences. Seven thousand one hundred and sixty-four individual twins from the Australian Twin Registry (ATR; 59.81% female; Mage = 30.58 years) reported lifetime heroin use, POM, CD symptoms, AABs, and MDE symptoms within a semi-structured interview. Biometric models decomposed phenotypic variance and covariance into additive genetic, common environmental, and unique environmental effects. The proportion of variance in heroin use attributable to factors shared with CD, AAB, and MDE, respectively, was 41%, 41%, and 0% for men and 26%, 19%, and 42% for women; for POM, the proportions were 33%, 35%, and 20% for men and 15%, 9%, and 13% for women. CD and AAB were more strongly genetically correlated with heroin use among women and with POM among men. MDE was more strongly genetically correlated with POM than with heroin use among men, but more strongly genetically correlated with heroin use than with POM among women. Analyses using an aggregate opioid (mis)use variable were biased toward POM, which was the more prevalent phenotype. Magnitude and source of etiologic influence may differ across forms of opioid (mis)use and sex. Disaggregating heroin use and POM in future opioid research may be warranted. (PsycInfo Database Record (c) 2024 APA, all rights reserved).

Isotopic diversity and niche patterns reveal contrasting resource use among co-occurring non-native fishes within a flow-altered African river system

Classic and contemporary trophic ecology-based studies have shown that most non-native freshwater fish species (NNS) that integrate into novel environments have the potential to influence the recipient ecosystems’ structure and function. However, the interspecific trophic interactions amongst co-occurring NNS within invaded systems remain poorly studied. Here, we used carbon (δ13C) and nitrogen (δ15N) stable isotope analyses to examine general fish trophic diversity patterns (native and non-native fishes) and to explore trophic niche patterns amongst co-occurring NNS within a flow-modified river system, the Great Fish River (South Africa). The system was characterised by isotopic variation, which revealed spatial differences in trophic complexity from uninvaded headwater tributaries to invaded mainstem and downstream sections. Two of the invaded sections, the upper mainstem of the Great Fish River (UGFR) and the Koonap River, had low isotopic overlaps between NNS and the native fish assemblages. Furthermore, co-occurring NNS in these two invaded sections had variable isotopic niche sizes and low interspecific isotopic niche overlaps, suggesting the potential for trophic differentiation. By comparison, there was evidence of high resource use patterns among NNS within the lower mainstem section of the Great Fish River (LGFR), which likely reflected trophic plasticity. Overall, results of this study provided evidence of both trophic niche differentiation (UGFR and Koonap River) and niche overlap (LGFR) as probable mechanisms of co-occurrences of the non-native fishes within different invaded sections of the Great Fish River system, and underscores the difficulties associated with predicting their trophic impacts.

Human Papillomavirus-Associated Multiphenotypic Carcinoma: First Description of a Vulval Case.

Human papillomavirus (HPV)-associated multiphenotypic sinonasal carcinoma is a rare and recently described epithelial neoplasm exhibiting myoepithelial differentiation and morphological overlap with salivary gland neoplasms, especially adenoid cystic carcinoma; it is commonly associated with HPV, especially type 33. It has mainly been reported in the nasal cavity and paranasal sinuses with a single case reported in the breast. Herein, we report the first vulval example in a 47-year-old patient who presented with a large craggy mass in the region of the Bartholin gland. The histologic features were of a high-grade carcinoma composed of basaloid cells arranged in sheets and nests, with occasional ductal formations, surrounded by densely hyalinised basement membrane-type material. There was diffuse block-type immunoreactivity with p16 and HPV genotyping revealed high-risk HPV type 16. In reporting this case, we highlight the propensity for "salivary gland-type" neoplasms to arise in the vulva, especially in the Bartholin gland, and stress that pathologists should consider salivary-type neoplasms when faced with a morphologically unusual vulval tumor.

Plasmon-Enhanced High-Order Harmonic Generation of Open-Ended Finite-Sized Carbon Nanotubes with Vacancy Defects

In this study, the plasmon-enhanced high-order harmonic generation (HHG) of H-terminated finite-sized armchair single-walled carbon nanotubes (SWCNTs) near Ag nanoparticles is investigated systematically. Multiscale methods that combine the real-time time-dependent Hartree–Fock (TDHF) approach at the semi-empirical intermediate neglected differential overlap (INDOS) Hamiltonian level for molecular electronic dynamics with the finite-difference time-domain (FDTD) and solving Maxwell’s equations are used. It is found that for intact CNTs, HHG is significantly enhanced due to plasmon resonance. However, the nonlinear optical properties are saturated when the tube length increases enough in the inhomogeneous near-field. For long CNTs, the large gradient of a near-field is unfavorable for the nonlinear excitation of electrons. But defects can further change the properties of the spectra. The HHG of hybrid systems can be enhanced very clearly by introducing vacancy defects in CNTs. This enhancement is affected by the energy and intensity of the incident light, the near-field gradient, and the number and location of defects.

Electronic Properties of Poly(N-vinylcarbazole) Using semi-empirical oligomer extrapolation approximations

Poly(N-vinylcarbazole) has been widely used in polymer light emitting diodes due to its unique electronic properties. The electronic properties of Poly(N-vinylcarbazole) were examined using the Semi-Empirical Zerner Modified Intermediate Neglect of Differential Overlap (ZINDO) oligomer extrapolation method. In this calculation, the electronic properties of Poly(N-vinylcarbazole) were extracted from oligomer electronic properties. We identified a tendency for oligomers with large HOMO-LUMO gaps in the form of linear regression as function of reciporocal of monomeric units. The increasing number of monomers induce the interaction between energy levels of each monomer which boardening the energy levels. The localized molecular orbital and vibration spectra of the basic unit of polymer Poly(N-vinylcarbazole) also has been investigated.

Extensive cellular multi-tasking within Bacillus subtilis biofilms.

Bacillus subtilis is a soil-dwelling bacterium that can form biofilms, or communities of cells surrounded by a self-produced extracellular matrix. In biofilms, genetically identical cells often exhibit heterogeneous transcriptional phenotypes, so that subpopulations of cells carry out essential yet costly cellular processes that allow the entire population to thrive. Surprisingly, the extent of phenotypic heterogeneity and the relationships between subpopulations of cells within biofilms of even in well-studied bacterial systems like B. subtilis remains largely unknown. To determine relationships between these subpopulations of cells, we created 182 strains containing pairwise combinations of fluorescent transcriptional reporters for the expression state of 14 different genes associated with potential cellular subpopulations. We determined the spatial organization of the expression of these genes within biofilms using confocal microscopy, which revealed that many reporters localized to distinct areas of the biofilm, some of which were co-localized. We used flow cytometry to quantify reporter co-expression, which revealed that many cells "multi-task," simultaneously expressing two reporters. These data indicate that prior models describing B. subtilis cells as differentiating into specific cell types, each with a specific task or function, were oversimplified. Only a few subpopulations of cells, including surfactin and plipastatin producers, as well as sporulating and competent cells, appear to have distinct roles based on the set of genes examined here. These data will provide us with a framework with which to further study and make predictions about the roles of diverse cellular phenotypes in B. subtilis biofilms. IMPORTANCE Many microbes differentiate, expressing diverse phenotypes to ensure their survival in various environments. However, studies on phenotypic differentiation have typically examined only a few phenotypes at one time, thus limiting our knowledge about the extent of differentiation and phenotypic overlap in the population. We investigated the spatial organization and gene expression relationships for genes important in B. subtilis biofilms. In doing so, we mapped spatial gene expression patterns and expanded the number of cell populations described in the B. subtilis literature. It is likely that other bacteria also display complex differentiation patterns within their biofilms. Studying the extent of cellular differentiation in other microbes may be important when designing therapies for disease-causing bacteria, where studying only a single phenotype may be masking underlying phenotypic differentiation relevant to infection outcomes.

Reverse Designing the Wavelength-Specific Thermally Activation Delayed Fluorescent Molecules Using a Genetic Algorithm Coupled with Cheap QM Methods.

Genetic algorithm (GA) optimization coupled with the semiempirical intermediate neglect of differential overlap (INDO)/CIS method is presented to inversely design the red thermally activation delayed fluorescent (TADF) molecules. According to the predefined donor-acceptor (DA) library to build an ADn-type TADF candidate, we utilized the chemical notation language SMILES code to generate a TADF molecule and apply the RDKit program to produce the initial 3D molecular structure. A combined fitness function is proposed to evaluate the performance of the functional-lead TADF molecule. The fitness function includes three key parameters, i.e., the emission wavelength, the energy gap (ΔEST) between the lowest singlet (S1)- and triplet (T1)-excited states, and the oscillator strengths for electron transition from S0 and S1. A cheap QM method, i.e., INDO/CIS, on the basis of an xTB-optimized molecular geometry is applied to quickly calculate the fitness function. Finally, the GA approach is utilized to globally search for the wavelength-specific TADF molecules under our predefined DA library, and the optimum 630 nm red and 660 nm deep red TADF molecules are inversely designed according to the evolution of molecular fitness functions.

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals.

Second-order N-electron valence state perturbation theory (NEVPT2) is an exactly size-consistent and intruder-state-free multi-reference theory. To accelerate the NEVPT2 computation, Guo and Neese combined it with the local pair-natural orbital (PNO) method using the projected atomic orbitals (PAOs) as the underlying local basis [Guo et al., J. Chem. Phys. 144, 094111 (2016)]. In this paper, we report the further development of the PNO-NEVPT2 method using the orthonormal and non-redundant localized virtual molecular orbitals (LVMOs) instead of PAOs. The LVMOs were previously considered to perform relatively poor compared to PAOs because the resulting orbital domains were unacceptably large. Our prior work, however, showed that this drawback can be remedied by re-forming the domain construction scheme using differential overlap integrals [Saitow et al., J. Chem. Phys. 157, 084101 (2022)]. In this work, we develop further refinements to enhance the feasibility of using LVMOs. We first developed a two-level semi-local approach for screening out so-called weak-pairs to select or truncate the pairs for PNO constructions more flexibly. As a refinement specific to the Pipek-Mezey localization for LVMOs, we introduced an iterative scheme to truncate the Givens rotations using varying thresholds. We assessed the LVMO-based PNO-NEVPT2 method through benchmark calculations for linear phenyl alkanes, which demonstrate that it performs comparably well relative to the PAO-based approach. In addition, we evaluated the Co-C bond dissociation energies for the cobalamin derivatives composed of 200 or more atoms, which confirms that the LVMO-based method can recover more than 99.85% of the canonical NEVPT2 correlation energy.

Mitochondrial, morphological and environmental data partially support current subspecies designation inAmazilia yucatanensishummingbirds

AbstractHistorical geological events and Pleistocene climatic fluctuations have played important roles in shaping distribution and population differentiation across taxa. The buff-bellied hummingbird (Amazilia yucatanensis) is widely distributed along the Gulf of Mexico slope and the Yucatan Peninsula. Here, we obtained measurements and sequenced two mitochondrial DNA fragments from currently recognized subspecies: Amazilia yucatanensis yucatanensis (YUC), Amazilia yucatanensis cerviniventris (CER) and Amazilia yucatanensis chalconota (CHA). Additionally, we tested for their genetic and morphological differentiation, demographic expansion, palaeoclimatic distribution and niche overlap. Our results reveal genetic differentiation between two groups of populations: (1) from the Yucatan Peninsula to Veracruz (YUC+CER); and (2) from Veracruz to Tamaulipas (CHA). Neutrality tests and Bayesian skyline plots suggest past demographic expansion without changes in the effective population size over time. The potential distribution was fragmented at the Trans-Mexican Volcanic Belt and expanded northwards during the Last Glacial Maximum and Mid-Holocene to current conditions. Niche overlap was higher between YUC and CER. The environmental space occupied by subspecies was more similar to each other than expected by chance but significantly non-equivalent. Our results provide new insight on the distribution of this widespread hummingbird species and suggest that fragmentation during glaciations and differences in habitat have played a role in the recent diversification.

Electron Emission Cross Section from Methane under 250 keV Proton Impact

We measure double differential cross sections (DDCS) of electrons emitted from CH4 molecules in collisions with 250 keV protons. The projectile ions are obtained from a 400 kV electron cyclotron resonance-based ion accelerator (ECRIA). We study the energy and angular distributions of the electron DDCS. The observed double and single differential and the total cross section are compared with the state-of-the-art continuum distorted wave eikonal initial state (CDW-EIS) model predictions. Two different approaches are used considering the different target descriptions: complete neglect of differential overlap (CNDO) and molecular orbital (MO) approximations. The MO model uses two different scaling parameters (d = 0.7 and 1.0). In the energy distribution of the DDCS, the carbon KLL Auger line is also observed at 240 eV. The single differential cross section (SDCS) and total cross section (TCS) are derived. Both the MO-based CDW-EIS models are in good agreement with the experimental results; however, the CNDO approach overestimates the data.

A specific MNDO parameterization for water.

A modified neglect of differential overlap has been parameterized specifically for water and its oligomers with the addition of polarization functions on both hydrogen and oxygen, Feynman dispersion, and a slight modification of the treatment of the hydrogen nucleus. The results show that it is possible to easily obtain good geometries and energies for hydrogen-bonded water aggregates. Data from the Benchmark Energy and Geometry Database water-cluster database were used to parameterize the new Hamiltonian for water clusters from the dimer to the decamer using MP2/aug-cc-pVDZ optimized geometries and CCSD(T)/CBS oligomerization energies. Seventy five oligomerization and rearrangement energies derived from the parameterization data are reproduced with a root mean-square error (RMSE) of 0.79kcal mol-1 and the geometries of 38 oligomers with an RMSE of 0.17 Å. Interestingly, the Feynman dispersion term adopts a role different from that intended and tunes the atomic polarizability. The implications of these results in terms of future dedicated neglect of diatomic differential overlap Hamiltonians and those that use force-field-like atom types are discussed.

Modified differential overlap factor and modal gain equalization criteria-based comparative analysis of 4M-EDFA 980;1480 nm towards identification of a unique erbium doping profile for the 4M-EDFA1480 nm system

Modified differential overlap factor and modal gain equalization criteria-based comparative analysis of 4M-EDFA 980;1480 nm towards identification of a unique erbium doping profile for the 4M-EDFA1480 nm system

Prognostic value of lncRNAs related to fatty acid metabolism in lung adenocarcinoma and their correlation with tumor microenvironment based on bioinformatics analysis.

BackgroundAs a key regulator of metabolic pathways, long non-coding RNA (lncRNA) has received much attention for its relationship with reprogrammed fatty acid metabolism (FAM). This study aimed to investigate the role of the FAM-related lncRNAs in the prognostic management of patients with lung adenocarcinoma (LUAD) using bioinformatics analysis techniques.MethodsWe obtained LUAD-related transcriptomic data and clinical information from The Cancer Genome Atlas (TCGA) database. The lncRNA risk models associated with FMA were constructed by single-sample gene set enrichment analysis (ssGSEA), weighted gene co-expression network (WGCNA), differential expression analysis, overlap analysis, and Cox regression analysis. Kaplan-Meier (K-M) and receiver operating characteristic (ROC) curves were utilized to assess the predictive validity of the risk model. Gene set variation analysis (GSVA) revealed molecular mechanisms associated with the risk model. ssGSEA and microenvironment cell populations-counter (MCP-counter) demonstrated the immune landscape of LUAD patients. The relationships between lncRNAs, miRNAs, and mRNAs were predicted by using LncBase v.2 and miRTarBase. The lncRNA-miRNA-mRNA regulatory network was visualized with Cytoscape v3.4.0. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis was performed using DAVID v6.8. Quantitative real-time fluorescence PCR (qRT-PCR) was performed to verify the expression levels of the prognostic lncRNAs.ResultsWe identified 249 differentially expressed FMA-related lncRNAs in TCGA-LUAD, six of which were used to construct a risk model with appreciable predictive power. GSVA results suggested that the risk model may be involved in regulating fatty acid synthesis/metabolism, gene repair, and immune/inflammatory responses in the LUAD process. Immune landscape analysis demonstrated a lower abundance of immune cells in the high-risk group of patients associated with poor prognosis. Moreover, we predicted 279 competing endogenous RNA (ceRNA) mechanisms for 6 prognostic lncRNAs with 39 miRNAs and 201 mRNAs. Functional enrichment analysis indicated that the ceRNA network may be involved in the process of LUAD by participating in genomic transcription, influencing the cell cycle, and regulating tissue and organogenesis. In vitro experiments showed that prognostic lncRNA CTA-384D8.35, lncRNA RP5-1059L7.1, and lncRNA Z83851.4 were significantly upregulated in LUAD primary tumor tissues, while lncRNA RP11-401P9.4, lncRNA CTA-384D8.35, and lncRNA RP11-259K15.2 were expressed at higher levels in paraneoplastic tissues.ConclusionIn summary, the prognostic factors identified in this study can be used as potential biomarkers for clinical applications. ceRNA network construction provides a new vision for the study of LUAD pathogenesis.

Semi-Empirical Calculation of Bodipy Aggregate Spectroscopic Properties through Direct Sampling of Configurational Ensembles.

Efficient prediction of the aggregation-induced callback of organic chromophores for utilization in molecular sensorics is a desirable development goal in modern computational chemistry. Dye aggregates are complicated to study when utilizing conventional quantum chemistry approaches, since they are usually composed of too many atoms to be effectively analyzed, even with high-throughput parallel systems. Here, we present a successful attempt to develop a protocol to assess the spectroscopic changes happening in BODIPY dyes upon aggregation from the first principles utilizing extended tight-binding (XTB) and Zerner’s intermediate neglect of differential overlap (ZINDO) Hamiltonians. The developed sampling technique for aggregate configurational space scanning was found to be sufficient to both reproduce peculiarities and justify experimental data on the spectroscopic behavior of chromophore aggregates. The sTDA, sTD-DFT (GFN2-XTB) and CIS (ZINDO) approaches were assessed, and then sources of errors and benefits were outlined. Importantly, our goal was to keep any of the mentioned calculations within a computational cost feasible for a single workstation, whereas scaling was possible at any point in time. Finally, several aggregate structures were investigated in the external field to try to achieve distributions similar to the ones observed in the electrostatic potential of the air–water interface to assess the borderlines of practical applicability of the suggested scheme.

Parametrization of the PM7 Semiempirical Quantum Mechanical Method for Silver Nanoclusters.

Semiempirical quantum mechanical methods (SEQMs) are widely used in computational chemistry because of their low computational cost, but their accuracy depends on the quality of the parameters. The neglect of diatomic differential overlap method PM7 is among the few SEQMs that contain parameters for Ag, but the experimental reference data was insufficient to obtain reliable parameters in the original parametrization. In this work, we reparametrize the PM7 parameters for Ag to accurately reproduce the ground-state potential energy surfaces of Ag clusters. Since little experimental data is available, we use reference data obtained from the ab initio method CCSD(T). The resulting parameters significantly reduce the errors in binding energies, energies required to displace clusters along their normal modes, and relative energies of isomers compared to the default PM7 Ag parameters.

Molecular Ordering and Nematic Character of Nonyloxy Benzoic Acid: Solvent and Thermodynamic Potentials Effect

Abstract: Benzoic acid derivative p-n-Nonyloxy Benzoic Acid (NOBA) has been chosen for the present investigation to analyze its properties under the effect of a polar aprotic solvent. Indication of stable phase has been examined by interaction-energy values both in pure form and in a polar aprotic solvent dimethylformamide (DMF, ε=38) for different modes of interaction. Complete neglect differential overlap (CNDO/2) method has been applied for net atomic charges and dipole moments at the atomic center. Modified version of Rayleigh–Schrödinger perturbation theory and multicentered-multipole expansion method have been used to regulate long-range intermolecular interactions, where short-range interactions have been studied by 6-exponential potential function. Details on phase behavior and phase stability of NOBA have been reported using statistical thermodynamic calculations of Helmholtz free energies and entropies in several modes of interaction. Keywords: NOBA, Interaction energy, Helmholtz free energy, Entropy, Stability.

A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals.

The multireference second-order perturbation theory (CASPT2) is known to deliver a quantitative description of various complex electronic states. Despite its near-size-consistent nature, the applicability of the CASPT2 method to large, real-life systems is mostly hindered by large computational and storage costs for the two-external tensors, such as two-electron integrals, amplitudes, and residuum. To this end, Menezes and co-workers developed a reduced-scaling CASPT2 scheme by incorporating the local pair-natural orbital (PNO) representation of the many-body wave functions using non-orthonormal projected atomic orbitals (PAOs) into the CASPT theory [F. Menezes et al., J. Chem. Phys. 145, 124115 (2016)]. Alternatively, in this paper, we develop a new PNO-based CASPT2 scheme using the orthonormal localized virtual molecular orbitals (LVMOs) and assess its performance and accuracy in comparison with the conventional PAO-based counterpart. Albeit the compactness, the LVMOs were considered to perform somewhat poorly compared to PAOs in the local correlation framework because they caused enormously large orbital domains. In this work, we show that the size of LVMO domains can be rendered comparable to or even smaller than that of PAOs by the use of the differential overlap integrals for domain construction. Optimality of the MOs from the CASSCF treatment is a key to reducing the LVMO domain size for the multireference case. Due to the augmented Hessian-based localization algorithm, an additional computational cost for obtaining the LVMOs is relatively minor. We demonstrate that the LVMO-based PNO-CASPT2 method is routinely applicable to large, real-life molecules such as Menshutkin SN2 reaction in a single-walled carbon nanotube reaction field.

Understanding Connections and Boundaries Between Positive Symptoms, Negative Symptoms, and Role Functioning Among Individuals With Schizophrenia

Improved understanding of the boundaries and connections between positive symptoms, negative symptoms, and role functioning in schizophrenia is critical, given limited empirical support for clear distinctions among these clinical areas. This study's use of network psychometrics to investigate differential associations and structural overlap between positive symptoms, negative symptoms, and functional domains in schizophrenia may contribute to such understanding. To apply network analysis and community detection methods to examine the interplay and structure of positive symptoms, negative symptoms, and functional domains in individuals with schizophrenia. Cross-sectional study in 5 geographically distributed research centers in the US as part of the Consortium on the Genetics of Schizophrenia-2 from July 1, 2010, through January 31, 2014. Data were analyzed from November 2021 to June 2022. Clinically stable outpatients with schizophrenia or schizoaffective disorder were included. Participants were excluded if they had evidence of neurologic or additional Axis I psychiatric disorders. Other exclusion criteria included head injury, stroke, and substance abuse. Of 1415 patients approached, 979 were included in the final analysis. Measures included the Scale for the Assessment of Positive Symptoms, the Scale for the Assessment of Negative Symptoms, and the Role Functioning Scale. Main outcomes were expected influence, which assesses the relative importance of items to the network and is defined as the association of an item with all others, and community detection and stability, defined as the presence of statistical clusters and their replicability. Participants with complete data included 979 outpatients (mean [SD] age, 46 [11] years; 663 male [67.7%]; 390 participants [40%] self-identified as African American, 30 [3%] as Asian, 7 [0.7%] as Native American, 8 [0.8%] as Pacific Islander, 412 [42.1%] as White, 125 [12.8%] as more than 1 race, and 5 [0.5%] did not identify). Anhedonia had the highest expected influence in the most comprehensive network analysis, showing connections with negative and positive symptoms and functional domains. Positive symptoms had the lowest expected influence. Community detection analyses indicated the presence of 3 clusters corresponding to positive symptoms; negative symptoms and work functioning; functional domains, including independent living, family relationships, and social network; and avolition, anhedonia, and work functioning. Hallucinations and delusions replicated in 1000 bootstrapped samples (100%), while bizarre behavior and thought disorder replicated in 390 (39%) and 570 (57%), respectively. In contrast, negative symptoms and work functioning replicated between 730 (73%) and 770 (77%) samples, respectively, and the remaining functional domains in 940 samples (94%). The high centrality of anhedonia and its connections with multiple functional domains suggest that it could be a treatment target for global functioning. Interventions for work functioning may benefit from a specialized approach that focuses primarily on avolition.

ULYSSES: An Efficient and Easy to Use Semiempirical Library for C+.

We introduce ULYSSES, a user-friendly and robust C++ library for semiempirical quantum chemical calculations. In its current version, ULYSSES is equipped with a large set of different semiempirical models, most of which are based on the Neglect of Diatomic Differential Overlap (NDDO) approximation. Empirical corrections for dispersion and hydrogen bonding are available for most methods, so that higher quality is achieved in the calculation of energies of nonbonded complexes. The library is furthermore equipped with geometry optimization, as well as modules for calculating molecular properties of general interest. Ideal gas thermodynamics is available and allows single structure as well as conformer (multistructure) averaged properties to be calculated. We offer the possibility to use several vibrational partition functions according to the nature of interactions being studied: for covalent systems, the traditional harmonic oscillator approximation is available; for nonbonded complexes, we systematically extended the partition function proposed by Grimme for all thermodynamic functions. The library is also capable of running Born-Oppenheimer molecular dynamics.