Structural Analysis of Porphyrinoids & Corrinoids
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Updated
Jun 13, 2024 - C#
Structural Analysis of Porphyrinoids & Corrinoids
CREST - A program for the automated exploration of low-energy molecular chemical space.
A python package to generate conformers for small molecules using molecular dynamics.
Use PyConforMap to generate a simple scatter plot to map conformational landscapes of intrinsically disordered proteins, and quantify conformational diversity.
This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎
Stochastic Conformation Analysis at semi empirical level with ab initio refinement
A python tool for Classification of ligand conformations based on Torsion angles
Development of Python library for standardized generation and evaluation/characterization of protein structural ensembles.
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.
includes solutions to some problems in chemoinformatics, e.g. detection of isomorphism and rings in chemical structures, genetic algorithm for conformational analysis
Calculate Sterimol Parameters from Sructure Input/Output Files
💮 Program for conformational analysis of heterocyclic compounds.
Elastic Network Contact Model (coarse-grained Normal Mode Analysis software)
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