Eigenstate / dabbleLinks
Membrane protein builder and parameterizer
☆19Updated 10 months ago
Alternatives and similar repositories for dabble
Users that are interested in dabble are comparing it to the libraries listed below
Sorting:
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆62Updated 4 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- Analysis of non-covalent interactions in MD trajectories☆58Updated 6 months ago
- Alchemical mutation scoring map☆38Updated 3 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆59Updated 3 weeks ago
- Contact map analysis for biomolecules; based on MDTraj☆45Updated 6 months ago
- RF-Score-VS binary☆31Updated 6 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated this week
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- ☆44Updated 3 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Modeling with limited data☆59Updated last week
- Pymol ScrIpt COllection (PSICO)☆60Updated 3 weeks ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- MMTSB Tool Set☆31Updated last month
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- FESetup for automation of alchemical free energy simulation☆9Updated 7 years ago
- ☆21Updated 4 years ago
- Calculation of interatomic interactions in molecular structures☆100Updated 10 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated last year
- Q6 Repository -- EVB, FEP and LIE simulator.☆33Updated last year
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 5 months ago
- pKa estimates for proteins using an ensemble approach☆28Updated this week
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- ☆12Updated 5 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago