Search Results for "determination of atomic distance"
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Showing 10 open source projects for "determination of atomic distance"
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1
Alphafold2
Unofficial Pytorch implementation / replication of Alphafold2
... a straight pytorch translation with some improvements on positional encoding. lhatsk has reported training a modified trunk of this repository, using the same setup as trRosetta, with competitive results. The underlying assumption is that the trunk works on the residue level, and then constitutes to atomic level for the structure module, whether it be SE3 Transformers, E(n)-Transformer, or EGNN doing the refinement. -
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GenoCline
GenoCline is a free Java software for genetic cline analysis
Identification of clines from allele frequency or genome-wide databases. Angular transformation. Sigmoid function. Parameterization of a cline: orientation, Pearson’s product-moment correlation coefficient, linear and sigmoid regression and coefficient of determination. Graphical representation of the cline. Confidence limits. Spatial autocorrelation. Moran's index. Isolation by distance. Exponential regression. Correlation Fst/Distance. Centroid method. Cline's expected vs. predicted... -
3
levin
in-memory key value server with fuzzy search capabilities
Levin is an event-based key/value server based on radix-tree (space optimized trie). Key search can be performed with an approximate key matching algorithm based on Levenshtein edit distance. -
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POWAINDv1.0
Protein Water Interactions Determination, version 1.0
Crystallographic shell-waters that originate from diffraction data are an essential component, but not bulk water, of protein structure and stability. It interacts with various polar and non-polar components of protein. Polar backbone is constituted by O-type and N-type atoms of all residues. Polar side-chains are O, N, S containing groups of amino acid residues. Notably, ordered shell-waters form bridge interactions. Disordered shell-water may occupy central hydrophobic-cavity of protein.... -
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5
MoleculeViewer
View 3D molecule structure and plot 2D density map for CRYSTAL program
A Java sotware for viewing 3D molecule structure and plotting 2D density map. The atomic positions (coordinates) are read from files for the CRYSTAL and GAUSSIAN programs. Supported files: 1. *.xyz (molecule cartesian coordinates file) 2. *.gjf (GAUSSIAN's input file) 3. *.out (CRYSTAL98&2k's scf or properties output file) 4. fort.25 (CRYSTAL98&2k's ECHG(Electronic Charge Density) outpit file with fort.25 format). Molecule's 3D operations: Left drag : free rotate Right drag : zoom Left... -
6
ppienergy
Compute Protein Protein Interaction Energy Profile
Protein-protein interactions (PPIs) are crucial for understanding the signaling and disease mechanisms in a cell. In the present work, we have developed a new approach to explore the energy landscape of protein-protein interactions by employing a rapid modified DFT-D approach using the atomic coordinates obtained from X-ray and NMR spectroscopy data. The distance energy plots of contact residues in the interacting regions of several experimentally validated protein-protein complexes were... -
7
EDM Calibration Baseline Fitting
EDMFit is an adjustment tool to estimate EDM calibration parameters.
An EDM calibration baseline is used to derive specific instrument errors of the electronic distance measurement (EDM) unit of a total station. EDMFit is a simple adjustment tool to estimate the EDM calibration parameters (addition constant and/or scale parameter). The adjustment process is according to ISO 17123-4. The parameters are checked for significance, to avoid an overestimation. Based on two classical hypothesis testing, EDMFit provides a reliable outlier detection. For uncertainties... -
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ForceReader
Soft for force spectroscopy data analysis
A simple Windows application for data of atomic force spectroscopy (force-distance curves) analysis. It is adopted for Veeco/Bruker Picoforce file format, but it is possible to use it for analysis of txt-table data. -
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piv_clustering
structural clustering of atomic trajectories based on PIV
This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The approach... -
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10
BondInfo
BondInfo - a program for interatomic distances analysis
BondInfo is used for analysis of interatomic distances using atomic, covalent radii of the elements and electronegativity. A possibility to analyse the distances between two sites with statistical mixtures of two atoms is avaliable. BondInfo calculates the relative contribution of covalent, ionic, and metallic bonding between 2 atoms (or statistical mixtures)
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