roc0186

roc0186's Stars

• vitroid/GenIce

  A swiss army knife to generate proton-disordered ice structures.

  Language:Python6120

• thomasunderwood/ClayFF

  A GROMACS implementation of the ClayFF force field

  3118

• lmmpf/PyAutoFEP

  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

  Language:Python7421

• parrt/dtreeviz

  A python library for decision tree visualization and model interpretation.

  Language:Jupyter Notebook3k333

• MSDLLCpapers/AbMelt

  Language:Python74

• HeliXonProtein/binding-ddg-predictor

  open source repository

  Language:Python12527

• Fleishman-Lab/CUMAb

  Language:Python195

• nkmiller/protein_interactions

  Language:Jupyter Notebook92

• lmmentel/mendeleev

  A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

  Language:Python22643

• liedllab/TopModel

  A structure checker in python

  Language:Python185

• sokrypton/ColabFold

  Making Protein folding accessible to all!

  Language:Jupyter Notebook2k495

• google-deepmind/alphafold

  Open source code for AlphaFold 2.

  Language:Python12.9k2.3k

• JeffSHF/ColabDock

  Code for ColabDock paper

  Language:Python12617

• mheinzinger/ProstT5

  Bilingual Language Model for Protein Sequence and Structure

  Language:Jupyter Notebook18415

• lammps/lammps

  Public development project of the LAMMPS MD software package

  Language:C++2.2k1.7k

• jianlin-cheng/DProQA

  Language:Python71

• microsoft/nni

  An open source AutoML toolkit for automate machine learning lifecycle, including feature engineering, neural architecture search, model compression and hyper-parameter tuning.

  Language:Python14.1k1.8k

• ELELAB/PDBminer

  scripts to find PBD structures for cancer driver proteins

  Language:Python295

• steineggerlab/foldseek

  Foldseek enables fast and sensitive comparisons of large structure sets.

  Language:C825101

• bjornwallner/DockQ

  DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models

  Language:Python22350

• haddocking/haddock3

  Official repo of the modular BioExcel version of HADDOCK

  Language:Python11139

• callumjd/AMBER-Membrane_protein_tutorial

  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen

  Language:Python5314

• facebookresearch/esm

  Evolutionary Scale Modeling (esm): Pretrained language models for proteins

  Language:Python3.3k643

• ComputBiophys/Multisite_Calcium

  A multisite calcium ion model optimized for calcium-protein interactions in molecular dynamics simulations

  Language:Perl43

• oxpig/ImmuneBuilder

  Predict the structure of immune receptor proteins

  Language:Jupyter Notebook12031

• dauparas/ProteinMPNN

  Code for the ProteinMPNN paper

  Language:Jupyter Notebook1k306

• wengong-jin/DSMBind

  Language:Jupyter Notebook7510

• jlparkI/AntPack

  Tools for annotation, processing and ML for antibody sequences

  Language:C++202

• microsoft/AI2BMD

  AI-powered ab initio biomolecular dynamics simulation

  Language:Python36444

• adaptyvbio/ProteinFlow

  Versatile computational pipeline for processing protein structure data for deep learning applications.

  Language:Python24217