freesasa / freesasa-pythonLinks
FreeSASA Python Module
☆55Updated this week
Alternatives and similar repositories for freesasa-python
Users that are interested in freesasa-python are comparing it to the libraries listed below
Sorting:
- Calculation of interatomic interactions in molecular structures☆104Updated 11 months ago
- Simple protein-ligand complex simulation with OpenMM☆86Updated last year
- ☆68Updated last year
- Calculation of interatomic interactions in molecular structures☆77Updated 3 years ago
- Trusted force field files for gromacs☆56Updated 9 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated 3 weeks ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- Modeling with limited data☆59Updated 3 weeks ago
- ☆92Updated 5 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆36Updated 3 weeks ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆59Updated last week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆112Updated 9 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆142Updated last month
- ☆33Updated 9 months ago
- A python module to plot secondary structure schemes☆25Updated last year
- Fully automated high-throughput MD pipeline☆63Updated last month
- Fast, accurate, and deterministic protein side-chain packing☆33Updated 5 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated last month
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆124Updated 2 years ago
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆61Updated 5 months ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆73Updated 11 months ago
- ☆45Updated 2 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆64Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆48Updated 2 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆59Updated 7 months ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆35Updated 2 weeks ago