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Visualize Human PDB entanglements for representative set of high quality PDBs
Access to Biological Web Services from Python.
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
PhoGPT: Generative Pre-training for Vietnamese (2023)
Public development project of the LAMMPS MD software package
Quantum chemistry and solid state physics software package
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Carbon Language's main repository: documents, design, implementation, and related tools. (NOTE: Carbon Language is experimental; see README)
Jupyter widget to interactively view molecular structures and trajectories
Open source code for AlphaFold 2.
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
An application for configuring and running simulations with OpenMM
An open library for the analysis of molecular dynamics trajectories
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Experiments with expanded ensembles to explore chemical space
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis