weitse-hsu / REMD_analysisLinks
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
☆12Updated 2 years ago
Alternatives and similar repositories for REMD_analysis
Users that are interested in REMD_analysis are comparing it to the libraries listed below
Sorting:
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- ☆12Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆52Updated 6 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 8 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 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.☆57Updated 7 months ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Open-source online virtual screening tools for large databases☆33Updated last year
- Fully automated high-throughput MD pipeline☆84Updated 2 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 5 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated 3 weeks ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆23Updated last month
- 3D ligand-based pharmacophore modeling☆51Updated 6 months ago
- ☆10Updated 5 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆22Updated 10 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆36Updated 7 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆33Updated 2 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- ☆35Updated last year
- Code used in paper for G-loop mining.☆18Updated 8 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆59Updated last week