maccallumlab / meldLinks
Modeling with limited data
☆57Updated 6 months ago
Alternatives and similar repositories for meld
Users that are interested in meld are comparing it to the libraries listed below
Sorting:
- Calculation of interatomic interactions in molecular structures☆95Updated 9 months ago
- ☆68Updated 11 months ago
- ☆62Updated last week
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆33Updated last year
- ☆54Updated 2 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- Trusted force field files for gromacs☆50Updated 7 months ago
- FreeSASA Python Module☆54Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated last week
- Analysis of non-covalent interactions in MD trajectories☆57Updated 5 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆62Updated 4 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆81Updated last month
- An application for configuring and running simulations with OpenMM☆66Updated 6 months ago
- ☆89Updated 3 months ago
- ☆40Updated 3 weeks ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆69Updated 4 months ago
- Force Fields☆62Updated 4 months ago
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- ☆65Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated last week
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Fast, accurate, and deterministic protein side-chain packing☆31Updated 3 months ago
- A simple Python library to generate model peptides☆85Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- The public versio☆54Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆47Updated 3 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆149Updated 2 weeks ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆55Updated 3 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated last year