Irfan Alibay (IAlibay)

IAlibay

Geek Repo

Company:The Open Molecular Software Foundation

Location:United Kingdom

Twitter:@highspeedmode

Github PK Tool:Github PK Tool


Organizations
MDAnalysis

Irfan Alibay's repositories

MDRestraintsGenerator

Python code for generating Boresch restraints from MD simulations

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MDAnalysis-talks

A repository for MDAnalysis talks

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saltpy

A python toolset for calculating and adding salt concentration to solvated atomistic systems

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fragment-opt-abfe-benchmark

Benchmark set for absolute binding free energy calculations of fragment optimisations

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OpenFE_showcases

Working grounds for showcasing OpenFE capabilities

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OxCompBio

Materials for the oxford computational biochemistry course including python

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alchemlyb

the simple alchemistry library

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BioSimSpace-MDRquery

Code and resources for the EPSRC BioSimSpace project.

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cg2at

Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)

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CheckStructure

MDAnalysis analysis class for checking structure quality

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conda-forge-pinning-feedstock

A conda-smithy repository for conda-forge-pinning.

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distopia-feedstock

A conda-smithy repository for distopia.

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hole2-mdakit

An MDAKit implementing a Python interface for the HOLE program.

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MDAKits

The MDAnalysis Toolkits Registry

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mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

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mdanalysis-feedstock

A conda-smithy repository for mdanalysis.

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openfe-feedstock

A conda-smithy repository for openfe.

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openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

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openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

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oxcompbio-python

Python materials for the Oxford Computational Biology graduate course

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perses

Experiments with expanded ensembles to explore chemical space

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ProLIF

Interaction Fingerprints for protein-ligand complexes and more

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propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

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propkatraj

pKa estimates for proteins using an ensemble approach

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protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

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seaborn

Statistical data visualization in Python

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staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

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test_mda_ci

An empty repository to check for issues in MDA's CI

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UserGuide

User Guide for MDAnalysis (GSoD Project)

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WaterDock-2.0

WaterDock-2.0 implementation with Akshay Sridhar

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