tiwarylab / kinase_Aloop
☆9Updated last year
Related projects ⓘ
Alternatives and complementary repositories for kinase_Aloop
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆15Updated 4 months ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆10Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- ☆15Updated 2 years ago
- ☆32Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆49Updated last week
- ☆29Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Collection of interaction and molecule parameters for the Martini3 force-field☆11Updated last year
- Useful Collective Variables for OpenMM☆11Updated 6 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 6 months ago
- Cloud-based Drug Binding Structure Prediction☆33Updated 2 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆31Updated this week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆38Updated this week
- ☆64Updated 10 months ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 3 years ago
- ☆35Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆17Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆20Updated 2 weeks ago
- Standalone charge assignment from Espaloma framework.☆38Updated 4 months ago
- A collections of scripts for working molecular dynamics simulations☆40Updated 5 months ago
- The OpenMM Cookbook and Tutorials☆39Updated 10 months ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆22Updated 3 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆27Updated 3 weeks ago
- ☆26Updated 10 months ago
- A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM☆33Updated this week