mdtraj/mdtraj

An open library for the analysis of molecular dynamics trajectories

Language: Python - Size: 34.9 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 664 - Forks: 291

RanaMas/Umbrella_Sampling_Amber2022

Umbrella Sampling of Ligand Unbinding using Amber2022

Language: Perl - Size: 14.6 KB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 0 - Forks: 0

Joseph-Ellaway/Ramachandran_Plotter

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.

Language: Jupyter Notebook - Size: 78.1 MB - Last synced at: 19 days ago - Pushed at: 6 months ago - Stars: 12 - Forks: 4

radi0sus/xyz2tab

Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

Language: Python - Size: 18.1 MB - Last synced at: 3 months ago - Pushed at: over 1 year ago - Stars: 36 - Forks: 7

MzamoTembe/autoencoder

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.

Language: Python - Size: 18.4 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0

sbrodehl/MD-AlanineDipeptide

Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis

Language: Python - Size: 3.6 MB - Last synced at: almost 2 years ago - Pushed at: almost 5 years ago - Stars: 10 - Forks: 0

falategan/motif-conformation-finder

Python script to find all instances of an amino acid sequence motif in protein structures and parse their internal coordinates

Language: Python - Size: 2.76 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0

rob-miller/rFold

a set of classes and submodules to build, manipulate and analyse three-dimensional protein structures.

Language: Python - Size: 3.19 MB - Last synced at: 7 days ago - Pushed at: almost 6 years ago - Stars: 4 - Forks: 0

maclav3/dihedral_fitter

Language: Python - Size: 63.5 KB - Last synced at: 3 months ago - Pushed at: over 7 years ago - Stars: 0 - Forks: 1

obliviateandsurrender/PDB-Reader

This script aims at reading a given PDB file and generation dihedral angles from it.

Language: Python - Size: 73.2 KB - Last synced at: 10 months ago - Pushed at: almost 8 years ago - Stars: 0 - Forks: 0