ParkerdeWaal / AMBER-Maestro-lipid-tutorialLinks
Tutorial to build AMBER compatable protein+lipid systems
☆16Updated 8 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
Sorting:
- ☆31Updated 2 years ago
- ☆28Updated 6 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Weighted Ensemble Data Analysis and Plotting☆24Updated 5 months ago
- ☆25Updated last year
- ☆52Updated 6 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆33Updated 2 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- ☆27Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆33Updated 2 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆25Updated 2 years ago
- Fully automated high-throughput MD pipeline☆84Updated 2 months ago
- MD pharmacophores and virtual screening☆34Updated last year
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆27Updated 3 months ago
- ☆17Updated last year
- ☆33Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- A tutorials suite for BioSimSpace.☆30Updated 3 weeks ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆39Updated 5 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 6 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆37Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated 2 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆12Updated 2 years ago