tiwarylab / kinase_Aloop
☆10Updated last year
Alternatives and similar repositories for kinase_Aloop:
Users that are interested in kinase_Aloop are comparing it to the libraries listed below
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Updated 10 months ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 7 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆28Updated last month
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- ☆64Updated last year
- ☆15Updated 3 years ago
- ☆35Updated 8 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆37Updated last month
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Contributed and additional nodes for maize☆14Updated last month
- ☆29Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Machine learning accelerated docking screens☆53Updated 3 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆42Updated this week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆29Updated 2 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…☆53Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- ☆34Updated last year
- A tutorials suite for BioSimSpace.☆25Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 5 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- ☆26Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 11 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated this week
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆12Updated 2 years ago