Hsuchein / AutoFEP_For_GMXLinks
☆20Updated 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 11 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆66Updated 5 months ago
- Pocket dynamics analysis tool☆14Updated last month
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆56Updated 2 months ago
- ☆65Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- ☆18Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 3 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆65Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- Pipeline converting PDB files to docking-ready PDBQT format☆17Updated 2 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated this week
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- ☆49Updated 2 weeks ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- Fully automated high-throughput MD pipeline☆61Updated last week
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆13Updated 2 years ago
- binding free energy estimator 2☆120Updated last month
- ☆11Updated last year
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆14Updated 11 months ago
- some scripts for analysis of MD and CADD. And some tutorials.☆54Updated 10 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated 3 weeks ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- ☆14Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆49Updated last month
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- Trusted force field files for gromacs☆52Updated 7 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated last month