Hsuchein / AutoFEP_For_GMX

Related projects ⓘ

Alternatives and complementary repositories for AutoFEP_For_GMX

• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 4 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆108Updated last week
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆12Updated 3 months ago
• Gervasiolab / OpenBPMD
  ☆53Updated last year
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆53Updated last year
• CharlesHahn / DuIvy
  some scripts for analysis of MD and CADD. And some tutorials.
  ☆52Updated 3 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆47Updated 3 months ago
• PKUGaoGroup / DSDP
  Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …
  ☆51Updated 3 weeks ago
• sc8668 / GenScore
  ☆31Updated 6 months ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆32Updated 4 months ago
• ComputArtCMCG / PLANET
  ☆50Updated 11 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆22Updated 11 months ago
• karanicolaslab / PROTAC_ternary
  ☆16Updated 2 years ago
• durrantlab / autogrow4
  AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…
  ☆35Updated last week
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆18Updated 8 months ago
• mseok / PIGNet2
  ☆15Updated 8 months ago
• CharlesHahn / DuIvyTools
  A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
  ☆62Updated 3 months ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆43Updated 2 weeks ago
• dlukauskis / OpenBPMD
  ☆10Updated last year
• GHeinzelmann / GHOAT.py
  The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.
  ☆13Updated 3 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆37Updated last year
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆36Updated last year
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆44Updated 6 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• HaotianZhangAI4Science / Delete
  Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain deco…
  ☆22Updated 2 months ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆41Updated 3 years ago
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆38Updated last year
• tubiana / screening_protocol
  Screening protocol with AUTODOCK-GPU
  ☆10Updated last year