An open library for the analysis of molecular dynamics trajectories
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Dec 16, 2024 - Python
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dihedral-angles
Here are 10 public repositories matching this topic...
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
visualization viewer table angle bond orca coordinates xyz tables dihedral-angles xyz-reader length xyz-files orca-quantum-chemistry torsion-angles molecule-visualization dft-calculations xmol xyz-viewer best-fit-plane
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Feb 22, 2024 - Python
Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis
simulation molecular-dynamics alanine-dipeptide gromacs dihedral-angles mdanalysis ramachandran-plot
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Jan 2, 2024 - Python
Program to plot a Ramachandran plot of all dihedral angles from a given PDB file. Background is empirically generated from the peptides in the Top8000 PDB data set.
modern structural-biology pdb protein-data-bank protein-structure plot mmcif peptides dihedral-angles ramachandran-plot ramachandran
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Sep 7, 2024 - Python
a set of classes and submodules to build, manipulate and analyse three-dimensional protein structures.
bioinformatics lua protein-structure luajit biopython 3d-printing dihedral-angles bioinformatics-tool residue-environments
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Sep 10, 2019 - Python
A python tool for Classification of ligand conformations based on Torsion angles
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Feb 19, 2023 - Python
Python script to find all instances of an amino acid sequence motif in protein structures and parse their internal coordinates
bioinformatics structural-biology pdb protein-structure protein biopython peptides dihedral-angles internal-coordinates
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Sep 14, 2023 - Python
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Apr 25, 2018 - Python
This script aims at reading a given PDB file and generation dihedral angles from it.
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Sep 27, 2017 - Python
An autoencoder designed for dimensionality reduction of a protein structure's feature space that describes the structural environment of an amino acid by looking at the relative relative positions, orientations and dihedral angles of neighbouring residues in Euclidean space.
bioinformatics deep-learning structural-biology pdb protein-structure protein biopython autoencoder dimensionality-reduction unsupervised-learning quaternions peptides dihedral-angles internal-coordinates
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Dec 1, 2024 - Python
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