Becksteinlab / propkatraj
pKa estimates for proteins using an ensemble approach
☆28Updated 7 months ago
Alternatives and similar repositories for propkatraj
Users that are interested in propkatraj are comparing it to the libraries listed below
Sorting:
- ☆43Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆56Updated 4 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆35Updated 8 months ago
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- ☆28Updated last week
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆33Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 5 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆22Updated 3 weeks ago
- A collections of scripts for working molecular dynamics simulations☆43Updated 11 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated last week
- Modeling molecular ensembles with scalable data structures and parallel computing☆34Updated last week
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆29Updated 2 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆38Updated last month
- Advanced toolkit for binding free energy calculations☆32Updated 4 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆18Updated 3 years ago
- Accurate prediction of protein pKa with representation learning☆43Updated 3 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆26Updated 7 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- Python code for generating Boresch restraints from MD simulations☆20Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆72Updated 3 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆57Updated 2 months ago