freeenergylab / amber_tutorials
Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.
☆15Updated 3 months ago
Alternatives and similar repositories for amber_tutorials:
Users that are interested in amber_tutorials are comparing it to the libraries listed below
- ☆20Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated last year
- ☆29Updated 10 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆15Updated 2 years ago
- ☆23Updated 7 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆22Updated last month
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆21Updated 2 months ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆11Updated 6 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 2 months ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆22Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated this week
- ☆22Updated 6 months ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆16Updated last year
- ☆26Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 11 months ago
- ☆15Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 11 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated 10 months ago
- For the purpose of post progressing of MD carried by gromacs☆20Updated 10 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆24Updated 2 years ago
- ☆39Updated 7 months ago
- 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
- ☆15Updated 7 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 4 months ago
- ☆12Updated 7 months ago
- 3D ligand-based pharmacophore modeling☆48Updated last year