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1. Molecular-Modeling-in-Docker Molecular-Modeling-in-Docker Public

   This repository contains a Dockerfile for building a comprehensive molecular dynamics simulation environment with CUDA support. The container includes various tools for molecular modeling, analysis…

   Dockerfile 2

2. Valdes-Tresanco-MS/gmx_MMPBSA Valdes-Tresanco-MS/gmx_MMPBSA Public

   gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

   Python 284 77

3. VQ-VAE_and_LFQ_for_Protein_Structure_Embedding VQ-VAE_and_LFQ_for_Protein_Structure_Embedding Public

   Python 2

4. PRPM PRPM Public

   Recently, we collected some polypeptide sequences date from MS/MS. Next, we will generate its conformation to input other algorithms such as MD, docking, etc.. it doesn't predict polypeptide 3D str…

   Python 2