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397 results for “functional interactions”
Cherri - Accurate detection of functional RNA-RNA interactions sites
<p><strong>CheRRI</strong> - Pipeline for the Identification of putative RNA-RNA interaction sites.</p> <p> </p> <p>This repository contains all CheRRI's models computed and mentioned in the content.txt, listing data and their descriptions. All models can be used to classify interaction sites in CheRRI's eval mode.</p> <p> </p> <p>The source code for CheRRI is avalbile on <a href="https://github.com/BackofenLab/Cherri#install-cherri-conda-package">GitHub</a> and can be cited using this Software Heritage citation:</p> <ul> <li><span>Müller T, Mautner S, Videm P, Eggenhofer F, Raden M, Backofen R (2024) CheRRI - Accurate classification of the biological relevance of putative RNA-RNA interaction sites (Version 0.8). [Computer software]. Software Heritage, <a href="https://archive.softwareheritage.org/swh:1:snp:ebac091117f9c46fb5f0fedd3ef23ec2905ced6c;origin=https://github.com/BackofenLab/Cherri">https://archive.softwareheritage.org/swh:1:snp:ebac091117f9c46fb5f0fedd3ef23ec2905ced6c;origin=https://github.com/BackofenLab/Cherri</a></span></li> </ul> <div> <div> <div> <p>The pipeline contains Machine Learning segments which were annotated using DOME:</p> </div> </div> </div> <ul> <li><span><a href="https://dome.ds-wizard.org/projects/74d0e01c-6374-41e9-93b8-2889d6a8fe25">https://dome.ds-wizard.org/projects/74d0e01c-6374-41e9-93b8-2889d6a8fe25</a></span></li> </ul>
Whole genome sequencing of Turkish genomes reveals functional private alleles and impact of genetic interactions with Europe, Asia and Africa.
<p>BACKGROUND:</p> <p>Turkey is a crossroads of major population movements throughout history and has been a hotspot of cultural interactions. Several studies have investigated the complex population history of Turkey through a limited set of genetic markers. However, to date, there have been no studies to assess the genetic variation at the whole genome level using whole genome sequencing. Here, we present whole genome sequences of 16 Turkish individuals resequenced at high coverage (32×-48×).</p> <p>RESULTS:</p> <p>We show that the genetic variation of the contemporary Turkish population clusters with South European populations, as expected, but also shows signatures of relatively recent contribution from ancestral East Asian populations. In addition, we document a significant enrichment of non-synonymous private alleles, consistent with recent observations in European populations. A number of variants associated with skin color and total cholesterol levels show frequency differentiation between the Turkish populations and European populations. Furthermore, we have analyzed the 17q21.31 inversion polymorphism region (MAPT locus) and found increased allele frequency of 31.25% for H1/H2 inversion polymorphism when compared to European populations that show about 25% of allele frequency.</p> <p>CONCLUSION:</p> <p>This study provides the first map of common genetic variation from 16 western Asian individuals and thus helps fill an important geographical gap in analyzing natural human variation and human migration. Our data will help develop population-specific experimental designs for studies investigating disease associations and demographic history in Turkey.</p>
Dataset of "Chronic TCR-MHC (self)-interactions limit the functional potential of TCR affinityincreased CD8 T lymphocytes"
<p><strong>Background</strong>: Affinity-optimized T cell receptor (TCR)-engineered lymphocytes targeting tumor antigens can mediate potent antitumor responses in cancer patients, but also bear substantial risks for off-target toxicities. Most preclinical studies have focused on T cell responses to antigen-specific stimulation. In contrast, little is known on the regulation of T cell responsiveness through continuous TCR triggering and consequent tonic signaling. Here, we addressed the question whether increasing the TCR affinity can lead to chronic interactions occurring directly between TCRs and MHC-(self) molecules, which may modulate the overall functional potency of tumor-redirected CD8 T cells. For this purpose, we developed two complementary human CD8 T cell models (i.e. HLA-A2 knock-in and knock-out) engineered with incremental-affinity TCRs to the HLA-A2/NY-ESO-1 tumor antigen.<br> <strong>Methods</strong>: The impact of HLA-A2 recognition, depending on TCR affinity, was assessed at the levels of the TCR/CD3 complex, regulatory receptors, and signaling, under steady-state conditions and in kinetic studies. The quality of<br> CD8 T cell responses was further evaluated by gene expression and multiplex cytokine profiling, as well as real-time quantitative cell killing, combined with co-culture assays.<br> <strong>Results</strong>: We found that HLA-A2 per se (in absence of cognate peptide) can trigger chronic activation followed by a tolerance-like state of tumor-redirected CD8 T cells with increased-affinity TCRs. HLA-A2pos but not HLA-A2neg T cells displayed an activation phenotype, associated with enhanced upregulation of c-CBL and multiple inhibitory receptors. T cell activation preceded TCR/CD3 downmodulation, impaired TCR signaling and functional<br> hyporesponsiveness. This stepwise activation-to-hyporesponsive state was dependent on TCR affinity and already detectable at the upper end of the physiological affinity range (KD ≤ 1 μM). Similar findings were made when<br> affinity-increased HLA-A2neg CD8 T cells were chronically exposed to HLA-A2pos-expressing target cells.<br> <strong>Conclusions</strong>: Our observations indicate that sustained interactions between affinity-increased TCR and self-MHC can directly adjust the functional potential of T cells, even in the absence of antigen-specific stimulation. The<br> observed tolerance-like state depends on TCR affinity and has therefore potential implications for the design of affinity-improved TCRs for adoptive T cell therapy, as several engineered TCRs currently used in clinical trials share<br> similar affinity properties.</p>
Assemblies, synapse clustering and network topology interact with plasticity to explain structure-function relationships of the cortical connectome
<p>Dataset linked to the article with the same title</p> <p>The model itself is very similar to its non-plastic counterpart under the following DOI: <a href="../record/7930275">10.5281/zenodo.7930275</a>, i.e. a 1.5 mm diameter cortical tissue comprising 211,712 neurons and their connectivity in the front limb and jaw subregions and the dysgranular zone of the Paxinos & Watson rat brain atlas. It's formatted in the open <a href="https://github.com/AllenInstitute/sonata">SONATA</a> standard and contains neuron locations and their properties (such as morphological types, cortical layer, etc.), their detailed morphologies, and synaptic connectivity (with all their anatomical and physiological parameters). The main difference from the non-plastic version is the addition of plasticity related parameters to <em>O1/S1nonbarrel_neurons__S1nonbarrel_neurons__chemical/edges.h5. </em>Extrinsic synaptic connections from the thalamus are included in this release, but for inputs from neurons in the remainder of non-barrel somatosensory cortex please see the non-plastic version of the circuit.</p> <p><strong>Analyzing the model</strong></p> <p>The model can be analyzed in terms of its anatomy, physiology and connectivity using the packages <a href="https://neurom.readthedocs.io/en/stable/">NeuroM</a>, <a href="https://bluebrainsnap.readthedocs.io/en/stable/">BlueBrain SNAP</a> and <a href="https://github.com/BlueBrain/ConnectomeUtilities">ConnectomeUtilities</a>. (see first Jupyter notebook)</p> <p><strong>Simulating the model</strong></p> <p>To simulate the model we'd recommend using out using our open-source simulator <a href="https://github.com/BlueBrain/neurodamus">Neurodamus</a>. The reference version is the branch <em>nbS1-2023</em>, which is archived under the following DOI: <a href="http://doi.org/10.5281/zenodo.8075202">10.5281/zenodo.8075202</a>. Instructions on how to use the simulator are provided on the GitHub page linked above. Briefly, you'll first have to <a href="https://github.com/BlueBrain/neurodamus#install-neurodamus">install Neurodamus</a>. Next, build a <em>"special"</em> executable that include compiled versions of ion channel and synapse models. To do that, follow <a href="https://github.com/BlueBrain/neurodamus#build-special-with-mod-files">these instructions</a>, where <em>mod-files-from-released-circuit </em>is replaced by the location of <em>O1/mods</em> on your system. Finally, <a href="https://github.com/BlueBrain/neurodamus#examples">run a simulation</a>. The specific simulation conditions and stimuli are specified in simulation configuration files. An exemplary simulation configuration is included in this release (<em>simulation_config.zip</em>).</p> <p><strong>Analyzing simulation results</strong></p> <p>Simulation results can be analyzed with <a href="https://bluebrainsnap.readthedocs.io/en/stable/">BlueBrain SNAP</a>, <a href="https://github.com/BlueBrain/ConnectomeUtilities">ConnectomeUtilities</a>, and <a href="https://github.com/BlueBrain/assemblyfire">assemblyfire</a>. Notebooks 2-5 go though these analysis and recreate some of the panels from our article. In most cases the notebooks can be run with the shared HDF5 files and don't require running any simulations.</p> <p><strong>Version 2</strong></p> <p>Bug fix in simulation_config.json and therefore new version of results (and corresponding notebooks). The underlying circuit model (O1.xz) did not change from v1.</p> <p>--</p> <p><em>The development of this dataset was supported by funding to the Blue Brain Project, a research center of the École polytechnique fédérale de Lausanne (EPFL), from the Swiss government’s ETH Board of the Swiss Federal Institutes of Technology.</em></p>
Understanding Electron Transfer Reactions using Constrained Density Functional Theory: Complications due to Surface Interactions
<p>For reproducing the results presented in "<strong>Hashemi, A., Peljo, P., & Laasonen, K. (2022). Understanding Electron Transfer Reactions using Constrained Density Functional Theory: Complications due to Surface Interactions</strong>", this database provides the input files and CDFT-AIMD trajectory information. Please refer to the publication if you wish to use these data.</p> <p>---------------------------------------**************************************************************************-------------------------------------------------</p> <p><em>This study was financed by the Horizon 2020 Framework Programme CompBat with project number 875565. We also thank CSC-IT Center for Science Ltd. and Aalto Science-IT project for generous grants of computer time.</em><br> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------</p> <p><strong>The content of a directory is shown in a tree-like format:</strong><br> ├── 1DMDQ<br> │ ├── 1_md<br> │ │ ├── dft-common-params.inc<br> │ │ ├── dmdq-md-pos-1.xyz<br> │ │ ├── md.inp<br> │ │ ├── pos.xyz<br> │ │ ├── submit.sh<br> │ │ └── subsys.inc<br> │ ├── 2_cdftaimd<br> │ │ ├── state_a<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── cdft_md.bash<br> │ │ │ ├── cdft_md.inp<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ │ ├── frame.xyz<br> │ │ │ └── subsys.inc<br> │ │ ├── state_b<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── cdft_md.bash<br> │ │ │ ├── cdft_md.inp<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ │ └── subsys.inc<br> │ │ └── state_c<br> │ │ ├── becke_twoconstraints.inc<br> │ │ ├── cdft_md.bash<br> │ │ ├── cdft_md.inp<br> │ │ ├── dft-common-params.inc<br> │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ └── subsys.inc<br> │ └── 3_cdft_wH2O_sccs<br> │ ├── state_a<br> │ │ ├── framePrint.py<br> │ │ ├── input_files<br> │ │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── energy_cdft.inp<br> │ │ │ ├── energy_mixed_cdft.inp<br> │ │ │ └── subsys.inc<br> │ │ └── README<br> │ ├── state_b<br> │ │ ├── b_to_a.tar.gz<br> │ │ └── b_to_c.tar.gz<br> │ └── state_c<br> │ ├── framePrint.py<br> │ ├── input_files<br> │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ ├── becke_twoconstraints.inc<br> │ │ ├── dft-common-params.inc<br> │ │ ├── energy_cdft.inp<br> │ │ ├── energy_mixed_cdft.inp<br> │ │ └── subsys.inc<br> │ └── README<br> ├── 2MeVi<br> │ ├── 1_md<br> │ │ ├── dft-common-params.inc<br> │ │ ├── md.inp<br> │ │ ├── mevi-md-pos-1.xyz<br> │ │ ├── pos.xyz<br> │ │ ├── submit.sh<br> │ │ └── subsys.inc<br> │ ├── 2_cdftaimd<br> │ │ ├── state_a<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── cdft_md.bash<br> │ │ │ ├── cdft_md.inp<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ │ └── subsys.inc<br> │ │ ├── state_b<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── cdft_md.bash<br> │ │ │ ├── cdft_md.inp<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ │ ├── frame.xyz<br> │ │ │ └── subsys.inc<br> │ │ └── state_c<br> │ │ ├── becke_twoconstraints.inc<br> │ │ ├── cdft_md.bash<br> │ │ ├── cdft_md.inp<br> │ │ ├── dft-common-params.inc<br> │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ ├── frame.xyz<br> │ │ └── subsys.inc<br> │ └── 3_cdft_wH2O_sccs<br> │ ├── state_a<br> │ │ ├── framePrint.py<br> │ │ ├── input_files<br> │ │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── energy_cdft.inp<br> │ │ │ ├── energy_mixed_cdft.inp<br> │ │ │ └── subsys.inc<br> │ │ └── README<br> │ ├── state_b<br> │ │ ├── b_to_a<br> │ │ │ ├── framePrint.py<br> │ │ │ ├── input_files<br> │ │ │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ │ ├── dft-common-params.inc<br> │ │ │ │ ├── energy_cdft.inp<br> │ │ │ │ ├── energy_mixed_cdft.inp<br> │ │ │ │ └── subsys.inc<br> │ │ │ └── README<br> │ │ └── b_to_c<br> │ │ ├── framePrint.py<br> │ │ ├── input_files<br> │ │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── energy_cdft.inp<br> │ │ │ ├── energy_mixed_cdft.inp<br> │ │ │ └── subsys.inc<br> │ │ └── README<br> │ └── state_c<br> │ ├── framePrint.py<br> │ ├── input_files<br> │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ ├── becke_twoconstraints.inc<br> │ │ ├── dft-common-params.inc<br> │ │ ├── energy_cdft.inp<br> │ │ ├── energy_mixed_cdft.inp<br> │ │ └── subsys.inc<br> │ └── README<br> ├── 3OHVi<br> │ ├── 1_md<br> │ │ ├── dft-common-params.inc<br> │ │ ├── md.inp<br> │ │ ├── ohvi-md-pos-1.xyz<br> │ │ ├── pos.xyz<br> │ │ ├── submit.sh<br> │ │ └── subsys.inc<br> │ ├── 2_cdftaimd<br> │ │ ├── state_a<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── cdft_md.bash<br> │ │ │ ├── cdft_md.inp<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ │ ├── frame.xyz<br> │ │ │ └── subsys.inc<br> │ │ ├── state_b<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── cdft_md.bash<br> │ │ │ ├── cdft_md.inp<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ │ ├── frame.xyz<br> │ │ │ └── subsys.inc<br> │ │ └── state_c<br> │ │ ├── becke_twoconstraints.inc<br> │ │ ├── cdft_md.bash<br> │ │ ├── cdft_md.inp<br> │ │ ├── dft-common-params.inc<br> │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ ├── frame.xyz<br> │ │ └── subsys.inc<br> │ └── 3_cdft_wH2O_sccs<br> │ ├── state_a<br> │ │ ├── framePrint.py<br> │ │ ├── input_files<br> │ │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── energy_cdft.inp<br> │ │ │ ├── energy_mixed_cdft.inp<br> │ │ │ └── subsys.inc<br> │ │ └── README<br> │ ├── state_b<br> │ │ ├── b_to_a<br> │ │ │ ├── framePrint.py<br> │ │ │ ├── input_files<br> │ │ │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ │ ├── dft-common-params.inc<br> │ │ │ │ ├── energy_cdft.inp<br> │ │ │ │ ├── energy_mixed_cdft.inp<br> │ │ │ │ └── subsys.inc<br> │ │ │ └── README<br> │ │ ├── b_to_a.tar.gz<br> │ │ ├── b_to_c<br> │ │ │ ├── framePrint.py<br> │ │ │ ├── input_files<br> │ │ │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ │ ├── dft-common-params.inc<br> │ │ │ │ ├── energy_cdft.inp<br> │ │ │ │ ├── energy_mixed_cdft.inp<br> │ │ │ │ └── subsys.inc<br> │ │ │ └── README<br> │ │ └── b_to_c.tar.gz<br> │ └── state_c<br> │ ├── framePrint.py<br> │ ├── input_files<br> │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ ├── becke_twoconstraints.inc<br> │ │ ├── dft-common-params.inc<br> │ │ ├── energy_cdft.inp<br> │ │ ├── energy_mixed_cdft.inp<br> │ │ └── subsys.inc<br> │ └── README<br> ├── 4dBR5<br> │ ├── 1_md<br> │ │ ├── dft-common-params.inc<br> │ │ ├── dmdq-md-pos-1.xyz<br> │ │ ├── md.inp<br> │ │ ├── pos.xyz<br> │ │ ├── submit.sh<br> │ │ └── subsys.inc<br> │ ├── 2_cdftaimd<br> │ │ ├── state_a<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── cdft_md.bash<br> │ │ │ ├── cdft_md.inp<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ │ ├── frame.xyz<br> │ │ │ └── subsys.inc<br> │ │ ├── state_b<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── cdft_md.bash<br> │ │ │ ├── cdft_md.inp<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ │ ├── frame.xyz<br> │ │ │ └── subsys.inc<br> │ │ └── state_c<br> │ │ ├── becke_twoconstraints.inc<br> │ │ ├── cdft_md.bash<br> │ │ ├── cdft_md.inp<br> │ │ ├── dft-common-params.inc<br> │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ ├── frame.xyz<br> │ │ └── subsys.inc<br> │ └── 3_cdft_wH2O_sccs<br> │ ├── state_a<br> │ │ ├── framePrint.py<br> │ │ ├── input_files<br> │ │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── energy_cdft.inp<br> │ │ │ ├── energy_mixed_cdft.inp<br> │ │ │ └── subsys.inc<br> │ │ └── README<br> │ ├── state_b<br> │ │ ├── b_to_a.tar.gz<br> │ │ └── b_to_c.tar.gz<br> │ └── state_c<br> │ ├── framePrint.py<br> │ ├── input_files<br> │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ ├── becke_twoconstraints.inc<br> │ │ ├── dft-common-params.inc<br> │ │ ├── energy_cdft.inp<br> │ │ ├── energy_mixed_cdft.inp<br> │ │ └── subsys.inc<br> │ └── README<br> ├── 52HNQ<br> │ ├── 1_md<br> │ │ ├── dft-common-params.inc<br> │ │ ├── hnq-md-pos-1.xyz<br> │ │ ├── md.inp<br> │ │ ├── pos.xyz<br> │ │ ├── submit.sh<br> │ │ └── subsys.inc<br> │ ├── 2_cdftaimd<br> │ │ ├── state_a<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── cdft_md.bash<br> │ │ │ ├── cdft_md.inp<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ │ ├── frame.xyz<br> │ │ │ └── subsys.inc<br> │ │ ├── state_b<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── cdft_md.bash<br> │ │ │ ├── cdft_md.inp<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ │ ├── frame.xyz<br> │ │ │ └── subsys.inc<br> │ │ └── state_c<br> │ │ ├── becke_twoconstraints.inc<br> │ │ ├── cdft_md.bash<br> │ │ ├── cdft_md.inp<br> │ │ ├── dft-common-params.inc<br> │ │ ├── frame-cdft-pos-total.xyz.tar.gz<br> │ │ ├── frame.xyz<br> │ │ └── subsys.inc<br> │ └── 3_cdft_wH2O_sccs<br> │ ├── state_a<br> │ │ ├── framePrint.py<br> │ │ ├── input_files<br> │ │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ │ ├── becke_twoconstraints.inc<br> │ │ │ ├── dft-common-params.inc<br> │ │ │ ├── energy_cdft.inp<br> │ │ │ ├── energy_mixed_cdft.inp<br> │ │ │ └── subsys.inc<br> │ │ └── README<br> │ ├── state_b<br> │ │ ├── b_to_a.tar.gz<br> │ │ └── b_to_c.tar.gz<br> │ └── state_c<br> │ ├── framePrint.py<br> │ ├── input_files<br> │ │ ├── 1_energy_cdft_STATE1.bash<br> │ │ ├── 2_energy_cdft_STATE2.bash<br> │ │ ├── 3_energy_cdft_mixed.bash<br> │ │ ├── becke_twoconstraints.inc<br> │ │ ├── dft-common-params.inc<br> │ │ ├── energy_cdft.inp<br> │ │ ├── energy_mixed_cdft.inp<br> │ │ └── subsys.inc<br> │ └── README<br> └── 6_n_H2O_effect_mevi<br> ├── 08h2o<br> │ ├── framePrint.py<br> │ ├── README<br> │ ├── state_a.tar.gz<br> │ └── state_b.tar.gz<br> ├── 10h2o<br> │ ├── framePrint.py<br> │ ├── README<br> │ ├── state_a.tar.gz<br> │ └── state_b.tar.gz<br> ├── 20h2o<br> │ ├── framePrint.py<br> │ ├── README<br> │ ├── state_a.tar.gz<br> │ └── state_b.tar.gz<br> ├── 40h2o<br> │ ├── framePrint.py<br> │ ├── README<br> │ ├── state_a.tar.gz<br> │ └── state_b.tar.gz<br> ├── 97h2o<br> │ ├── framePrint.py<br> │ ├── README<br> │ ├── state_a.tar.gz<br> │ └── state_b.tar.gz<br> └── fig3.png</p> <p>74 directories, 301 files<br> -------------------------------------------------------<br> There are 6 directories: 1DMDQ, 2MeVi, 3OHVi, 4dBR5, 52HNQ, 6_n_H2O_effect_mevi. Except for "6_n_H2O_effect_mevi", we see 3 subdirectories named 1_md, 2_cdftaimd, and 3_cdft_wH2O_sccs. The input files and AIMD trajectories can be found in 1_md. While 2_cdftaimd contains the CDFT-AIMD input files and trajectories. To reproduce snapshots and input files of 3_cdft_wH2O_sccs, follow the README files in the subdirectories.</p> <p>The directory "6_n_H2O_effect_mevi" contains the number of water effects (Figure 3 of the publication). Users are guided by README files once again. </p>
Dataset for "Computational prediction of structure, function and interaction of Myzus persicae (green peach aphid) salivary effector proteins "
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Data for "Quantum Monte Carlo studies of a trimer scaling function with microscopic two- and three-body interactions"
<p>Data for "Quantum Monte Carlo studies of a trimer scaling function with microscopic two- and three-body interactions", Phys. Rev. A 104, 033301 (2021).</p>
AA-Score: a New Scoring Function Based on Amino Acid Specific Interaction for Molecular Docking
<p>The protein-ligand scoring function plays an important role in computer-aided drug discovery, which is heavily used in virtual screening and lead optimization. In this study, we developed a new empirical protein-ligand scoring function, which is a linear combination of empirical energy components, including hydrogen bond, van der Waals, electrostatic, hydrophobic, π-stacking, π-cation, and metal-ligand interaction. Different from previous empirical scoring functions, AA-Score uses several amino acid-specific empirical interaction components. We tested AA-Score on several test sets. The resulting performance shows AA-Score performs well on scoring, docking, and ranking compared with other widely used traditional scoring functions. Our results suggest that AA-Score gains substantial improvements from using detailed protein-ligand interaction components. Besides, we developed an easy-to-use tool to analyze protein-ligand interaction fingerprint and predict binding affinity using AA-Score.</p>
Capturing functional relations in fluid-structure interaction via machine learning
<p>While fluid-structure interaction (FSI) problems are ubiquitous in various applications from cell-biology to aerodynamics, they involve huge computational overhead. In this paper, we adopt a machine learning (ML)-based strategy to bypass the detailed FSI analysis that requires cumbersome simulations in solving the Navier-Stokes (N-S) equations. To mimic the effect of fluid on an immersed beam, we have introduced dissipation into the beam model with time-varying forces acting on it. The forces in a discretized setup have been decoupled via an appropriate linear algebraic operation, which generates the ground truth force/moment data for the ML analysis. The adopted ML technique, symbolic regression, generates computationally tractable functional forms to represent the force/moment with respect to space and time. These estimates are fed into the dissipative beam model to generate the immersed beam's deflections over time, which are in conformity with the detailed FSI solutions. Numerical results demonstrate that the ML-estimated continuous force and moment functions are able to accurately predict the beam deflections under different discretizations.</p>
Dataset of pollinator functional traits and interaction networks in neotropical mangroves: effects of patch size and surrounding land use
<p>This is the dataset of the manuscript entitled "Pollinator functional traits and interaction networks in neotropical mangroves: effects of patch size and surrounding land use", which was submitted for publication. The dataset include the functional traits of 162 insect pollinator species and 315 interactions with the mangrove species <em>Avicennia germinans, Conocarpus erectus, Laguncularia racemosa,</em> and <em>Rhizophora</em> <em>mangle</em>. The manuscript evaluates the effects of mangrove patch size and surrounding land use on pollinator functional diversity and plant-pollinator interactions in seven mangrove patches from the Colombian Caribbean region. Data variables are pollinator order, family, species, functional traits (pollinator guilds, body size, feeding preference, sociality, and nesting site) and frequency, interacting mangrove species, mangrove patch name, coordinates and size (ha), surrounding land use areas (urban areas, croplands, conserved dry forest, degraded vegetation areas, beach and water) and landscape diversity (Shannon H').</p>
Data from: Strain identity effects contribute more to Pseudomonas community functioning than strain interactions
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Data from: ERC2.0-evolutionary rate covariation update provides more powerful inference of functional interactions across large phylogenies
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Data and code from: Species interactions amplify functional group responses to elevated CO2 and N enrichment in a 24-year grassland experiment
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Capturing functional relations in fluid-structure interaction via machine learning
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Data from: Trait matching and phenological overlap increase the spatio-temporal stability and functionality of plant-pollinator interactions
<p>Morphology and phenology influence plant-pollinator network structure, but whether they generate more stable pairwise interactions with higher pollination success is unknown. Here we evaluate the importance of morphological trait matching, phenological overlap and specialisation for the spatio-temporal stability (measured as variability) of plant-pollinator interactions and for pollination success, while controlling for species abundance. To this end, we combined a six-year plant-pollinator interaction dataset, with information on species traits, phenologies, specialisation, abundance and pollination success, into structural equation models. Interactions among abundant plants and pollinators with well-matched traits and phenologies formed the stable and functional backbone of the pollination network, whereas poorly-matched interactions were variable in time and had lower pollination success. We conclude that phenological overlap could be more useful for predicting changes in species interactions than species abundances, and that non-random extinction of species with well-matched traits could decrease the stability of interactions within communities and reduce their functioning.</p>
Tree seedling shade tolerance arises from interactions with microbes and is mediated by functional traits
<p>Shade tolerance is a central concept in forest ecology and strongly influences forest community dynamics. However, the plant traits and conditions conferring shade tolerance are yet to be resolved. We propose that shade tolerance is shaped not only by responses to light but also by a species' defense and recovery functional traits, soil microbial communities, and interactions of these factors with light availability. We conducted a greenhouse experiment for three temperate species in the genus <em>Acer </em>that vary in shade tolerance. We grew newly germinated seedlings in two light levels (2% and 30% sun) and controlled additions of microbial filtrates using a wet-sieving technique. Microbial filtrate treatments included: <20 µm, likely dominated by pathogenic microbes; 40-250 µm, containing arbuscular mycorrhizal fungi (AMF); combination, including both filtrate sizes; and sterilized combination. We monitored survival for nine weeks and measured fine root AMF colonization, hypocotyl phenolics, stem lignin, and stem+root nonstructural carbohydrates (NSC) at three-week intervals. We found that differences in seedling survival between low and high light only occurred when microbes were present. AMF colonization, phenolics, and NSC generally increased with light. Phenolics were greater with <20 µm microbial filtrate, suggesting that soil-borne pathogens may induce phenolic production and NSC was greater with 40-250 µm filtrate, suggesting that mycorrhizal fungi may induce NSC production. Across species, microbe treatments, and light availability, survival increased as phenolics and NSC increased. Therefore, shade tolerance can be explained by interactions among soil-borne microbes, seedling traits, and light availability, providing a more mechanistic and trait-based explanation of shade tolerance and thus forest community dynamics.</p>
Serine-129 phosphorylation of a-synuclein is an activity-dependent trigger for physiologic protein-protein interactions and synaptic function
<p><strong>Phosphorylation of a-synuclein at the Serine-129 site (a-syn Ser129P) is an established pathologic hallmark of synucleinopathies and a therapeutic target. In physiologic states, only a small fraction of a-syn is phosphorylated at this site, and most studies have focused on the pathologic roles of this post-translational modification. We found that unlike wild-type (WT) a-syn which is widely expressed throughout the brain, the overall pattern of a-syn Ser129P is restricted, suggesting intrinsic regulation. Surprisingly, preventing Ser129P blocked activity-dependent synaptic attenuation by a-syn – thought to reflect its normal function. Exploring mechanisms, we found that neuronal activity augments Ser129P, which is a trigger for protein-protein interactions that are necessary for mediating a-syn function at the synapse. AlphaFold2-driven modeling and membrane-binding simulations suggest a scenario where Ser129P induces conformational changes that facilitate interactions with binding partners. Our experiments offer a new conceptual platform for investigating the role of Ser129 in synucleinopathies, with implications for drug-development. </strong></p>
Species richness and intraspecific variation interactively shape marine diatom community functioning
<p>The data and code provided here is used to analyze and visualize all data associated with the manuscript "Species richness and intraspecific variation interactively shape marine diatom community functioning" which is under review at L&O Letters and is authored by Patrick K. Thomas, Marrit Jacob, Esteben Acevedo-Trejos, Helmut Hillebrand, and Maren Striebel.</p> <p>Data should be analyzed in R or R studio. The code should execute automatically with no modifications by the user as long as the four csv files are placed in the same working directory that R is set to. The R project (.Rproj) file may also be opened directly to create an R project that is automatically set to the correct directory.</p> <p>ABSTRACT:<br>Biodiversity generally increases productivity in ecosystems; however, this is mediated by the specific functional traits that come with biodiversity loss or gain and how these traits interact with environmental conditions. Most biodiversity studies evaluate effects of species richness alone, despite our increasing understanding that intraspecific diversity can have equally strong impacts. Here, we manipulate both species richness and intraspecific richness (i.e., number of distinct strains) in marine diatom communities to explicitly test the relative importance of species and strain richness for biomass and trait diversity in six distinct temperature/nutrient environments. We show that species and strain richness both have significant effects on biomass and growth rates, but more importantly they interact with each other, indicating that cross-species diversity effects depend on within-species diversity and vice versa. This intertwined relationship thus calls for more integrative approaches quantifying the relative importance of distinct biodiversity components and environmental context on ecosystem functioning.</p>
Computational Data for Weaker interdomain interactions in FimH30 from multidrug-resistant Escherichia coli ST131 mediate longer lasting interactions with mannose and enhanced adhesin function
<p>Input files for the MD simulations and the resulting trajectories. A representative trajectory is provided for the R and T state of each allele. </p>
Cross-kingdom interactions and functional patterns of active microbiota matter in governing deadwood decay
<p>Microbial community members are the primary microbial colonizers and active decomposers of deadwood. This study placed sterilized standardized beech and spruce sapwood specimens on the forest ground of 8 beech- and 8 spruce-dominated forest sites. After 370 days, specimens were assessed for mass loss, nitrogen (N) content and <sup><span>15</span></sup><span>N</span> isotopic signature, <span>hydrolytic and lignin-modifying enzyme activities. Each </span>specimen <span>was </span>incubated with bromodeoxyuridine (BrdU) to label <span>metabolically active fungal and bacterial community members, which were assessed using an amplicon sequencing. Fungal saprotrophs colonized the deadwood accompanied by a distinct bacterial community that was capable of cellulose degradation, aromatic depolymerisation, and N<sub>2</sub> fixation. The latter were governed by the genus <em>Sphingomonas</em>, which was co-present with the majority of saprotrophic fungi regardless of whether beech or spruce specimens were decayed. Moreover, the richness of the diazotrophic </span><span><em>Allorhizobium</em>-<em>Neorhizobium</em>-<em>Pararhizobium</em>-<em>Rhizobium</em></span><span> group were significantly correlated with mass loss, N content and <sup>15</sup>N isotopic signature. In contrast, presence of obligate predator <em>Bdellovibrio</em> spp. shifted bacterial community composition and were linked to decreased beech deadwood decay rates. Our study provides the first account of the composition and function of metabolically active wood-colonising bacterial and fungal communities, highlighting cross-kingdom interactions during the early and intermediate stages of wood decay.</span></p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.