biotite-dev / hydrideLinks
Adding hydrogens to molecular models
☆55Updated 2 months ago
Alternatives and similar repositories for hydride
Users that are interested in hydride are comparing it to the libraries listed below
Sorting:
- ☆70Updated last year
- Force Fields☆67Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated last month
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆60Updated last week
- ☆44Updated 3 years ago
- ☆35Updated last year
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆75Updated 3 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated this week
- ☆62Updated last month
- Software for the prediction of DEER and PRE data from conformational ensembles.☆12Updated 9 months ago
- mdml: Deep Learning for Molecular Simulations☆50Updated 8 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆92Updated 6 months ago
- Fast, accurate, and deterministic protein side-chain packing☆37Updated 11 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆52Updated last month
- Structure prediction and design of proteins with noncanonical amino acids☆117Updated last week
- ☆81Updated 3 weeks ago
- ☆67Updated 9 months ago
- The public versio☆82Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆118Updated last year
- ☆32Updated 2 years ago
- ☆43Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆20Updated 9 months ago
- ☆47Updated last week
- Package for consistent reporting of relative free energy results☆41Updated last week
- The official repository of Uni-pKa☆92Updated 10 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- 📐 Symmetry-corrected RMSD in Python☆110Updated last month
- Random Acceleration Molecular Dynamics in GROMACS☆43Updated last year
- ☆49Updated 5 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Updated last week