HITS-MBM / conanLinks
Analysis of contacts in molecular dynamics trajectories
☆42Updated 5 years ago
Alternatives and similar repositories for conan
Users that are interested in conan are comparing it to the libraries listed below
Sorting:
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆33Updated last year
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 2 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆54Updated last month
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated 2 weeks ago
- Molecular Dynamics for Experimentalists☆57Updated this week
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated last week
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆46Updated 5 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Updated 5 years ago
- ☆28Updated last month
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆18Updated 3 years ago
- Trusted force field files for gromacs☆50Updated 7 months ago
- ☆33Updated last year
- ☆89Updated 3 months ago
- ☆39Updated 10 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆68Updated 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 7 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆17Updated 6 months ago
- A Consensus Docking Plugin for PyMOL☆73Updated 11 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Rosetta Funclib☆20Updated 5 years ago
- ☆12Updated 4 years ago
- Analysis of non-covalent interactions in MD trajectories☆57Updated 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.☆18Updated 3 weeks ago
- A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins☆18Updated last year
- ☆32Updated last week
- AutoDock CrankPep for peptide and disordered protein docking☆50Updated 4 years ago
- Automated construction of protein chimeras and their analysis.☆14Updated last year