conformational-analysis

There are 0 repository under conformational-analysis topic.

• crest-lab / crest

  CREST - A program for the automated exploration of low-energy molecular chemical space.

  computational-chemistrytight-bindingconformational-analysisatomistic-simulationsmetadynamics
  Language:Fortran 176

• bobbypaton / wSterimol

  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents

  sterimolstericsqsarpymolconformational-analysisorganic-chemistrysteric-parameterspymol-pluginsterimol-parameters
  Language:Python 24

• bobbypaton / Sterimol

  Calculate Sterimol Parameters from Sructure Input/Output Files

  cpkcone-anglessterimolsterimol-parametersorganic-chemistryconformational-analysisqsarstericsgaussiansandwich-complexes
  Language:Python 19

• NRGlab / ENCoM

  Elastic Network Contact Model (coarse-grained Normal Mode Analysis software)

  normal-modesnormal-mode-analysisprotein-structureconformational-analysis
  Language:C 12
• PorphyStruct

  JensKrumsieck / PorphyStruct

  Structural Analysis of Porphyrinoids & Corrinoids

  porphyrinoidschemistrymacrocyclemacrocycles-conformational-searchxray-crystallographycorrinoidstetrapyrrolescsharpoxyplothelix-toolkitsimulationconformationconformational-analysiscorrolecoordination-chemistryporphystructtu-braunschweignsdchemsharp
  Language:C# 9

• maxmeixner / ClassTor

  A python tool for Classification of ligand conformations based on Torsion angles

  dihedral-anglesclassificationligandconformational-analysismolecular-dynamics
  Language:Python 2

• JensKrumsieck / porphystruct-scripts

  This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎

  pythonporphystructconformational-analysiscrystallographymacrocyclesmacrocycles-conformational-searchnsdconformationcoordination-chemistrychemistry
  Language:Jupyter Notebook 1

• mikoszczyc / Thesis

  Development of Python library for standardized generation and evaluation/characterization of protein structural ensembles.

  conformational-analysisproteinprotein-dynamics
  Language:Python 1

• mkalpar / chemo-informatics

  includes solutions to some problems in chemoinformatics, e.g. detection of isomorphism and rings in chemical structures, genetic algorithm for conformational analysis

  chemoinformaticsconformational-analysisgenetic-algorithmschemical-structurescheminformaticsisomorphismsdf-format
  Language:Python 1

• ale94mleon / aleimi

  Stochastic Conformation Analysis at semi empirical level with ab initio refinement​

  conformational-analysismopacsmall-molecules
  Language:Python 0

• hshadman / 2d_conformational_landscape_map

  Use PyConforMap to generate a simple scatter plot to map conformational landscapes of intrinsically disordered proteins, and quantify conformational diversity.

  conformational-analysisdata-sciencedata-structuresdata-visualizationintrinsically-disorderedmatplotlibmolecular-dynamics-simulationmonte-carlo-simulationobject-oriented-programmingpearson-correlation-coefficientpolymer-chainpolymer-physicsproteinprotein-structurepython3scatter-plotscatterplot-visualizationscipyjupyter-notebookdata-visualisation
  Language:Jupyter Notebook 0

• kumaranu / DrugDiscMDConformers

  A python package to generate conformers for small molecules using molecular dynamics.

  cheminformaticsconformational-analysisdrug-discoverymolecular-modelingstructure-activity-relationships
  Language:Python 0

• JensKrumsieck / TauXplore

  Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.

  taucoordination-chemistryxray-crystallographychemistrychemsharpconformational-analysisconformationhelix-toolkitcsharp
  Language:C#

• suoapvs / CremerPopleMethod

  :white_flower: Program for conformational analysis of heterocyclic compounds.

  cremer-popleheterocyclic-compoundheterocyclic-compoundschemistryconformational-analysiscpm
  Language:Java