ParkerdeWaal / AMBER-Maestro-lipid-tutorial
Tutorial to build AMBER compatable protein+lipid systems
☆14Updated 7 years ago
Alternatives and similar repositories for AMBER-Maestro-lipid-tutorial:
Users that are interested in AMBER-Maestro-lipid-tutorial are comparing it to the libraries listed below
- ☆31Updated 10 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 8 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆14Updated 4 months ago
- ☆44Updated 4 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆25Updated last year
- RF-Score-VS binary☆30Updated 6 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆12Updated last year
- ☆26Updated 8 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆18Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆22Updated last month
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 4 months ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- ☆27Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 11 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated 11 months ago
- ☆20Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆15Updated 4 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆21Updated 2 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago