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1. 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

2. One-command-install-ESMfold One-command-install-ESMfold Public

   这里提供了一个yaml可以通过conda来快速无痛一键安装ESMfold，算是已经踩过所有通过官方安装遇到的暗坑了。

   8 1

3. ESM_Finetuning_with_peptide ESM_Finetuning_with_peptide Public

   Python 4

4. 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

5. 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 243 69