Hsuchein / AutoFEP_For_GMXLinks
☆17Updated last year
Alternatives and similar repositories for AutoFEP_For_GMX
Users that are interested in AutoFEP_For_GMX are comparing it to the libraries listed below
Sorting:
- ☆39Updated 10 months ago
- ☆65Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆63Updated 5 months ago
- some scripts for analysis of MD and CADD. And some tutorials.☆54Updated 9 months ago
- ☆18Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆55Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated last year
- binding free energy estimator 2☆118Updated 2 weeks ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆64Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated 7 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- ☆34Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆49Updated 2 months ago
- Easy to get started with molecular dynamics simulation.☆56Updated 3 weeks ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆13Updated 10 months ago
- ☆50Updated 2 months ago
- Pocket dynamics analysis tool☆13Updated last month
- A tool for setting up free energy simulations.☆36Updated 2 years ago
- Trusted force field files for gromacs☆50Updated 7 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆14Updated last month
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆74Updated 9 months ago
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆14Updated 7 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- ☆56Updated 2 years ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆43Updated this week
- 3D ligand-based pharmacophore modeling☆48Updated last month
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆30Updated this week
- ☆33Updated 3 years ago