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Quantao's Projects

alchemical-analysis icon alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations

alphafold3 icon alphafold3

Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch

ambertools-openmm-md icon ambertools-openmm-md

Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another notebook to finish the simulaiton on Colab was attached as well.

amdock-win icon amdock-win

(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

atom-openmm icon atom-openmm

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

awesome-cheatsheets icon awesome-cheatsheets

👩‍💻👨‍💻 Awesome cheatsheets for popular programming languages, frameworks and development tools. They include everything you should know in one single file.

binderhub icon binderhub

Run your code in the cloud, with technology so advanced, it feels like magic!

biocolabs icon biocolabs

a collection of colabs useful for molecular biology

bioexcel_covid19_workflows icon bioexcel_covid19_workflows

Jupyter notebooks working under a minimal environment to perform meta-analyses using multiple MD simulations from the MD repository 'BioExcel-Covid19' (https://bioexcel-cv19.bsc.es)

bridge icon bridge

Biomolecular Reaction & Interaction Dynamics Global Environment

bromide-iodine icon bromide-iodine

This is an online tool to calculate partial charge distribution of a small molecule with quantum chemistry package Psi4, Bromide and iodine contained structure supported.

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