xuhuihuang / GME_tutorials
Tutorials for non-Markovian dynamic models (qMSM and IGME) to study protein dynamics.
☆23Updated last month
Related projects: ⓘ
- ☆57Updated 2 months ago
- Statistical models for biomolecular dynamics☆33Updated last week
- Convert coarse-grained protein structure to all-atom model☆33Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆70Updated last year
- Adding hydrogens to molecular models☆33Updated 2 weeks ago
- ☆28Updated 3 months ago
- ☆31Updated last month
- Calculation of interatomic interactions in molecular structures☆70Updated 2 weeks ago
- Random Acceleration Molecular Dynamics in GROMACS☆32Updated 2 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated 7 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆66Updated 3 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆72Updated 11 months ago
- A python module to plot secondary structure schemes☆24Updated 11 months ago
- Modeling with limited data☆54Updated 5 months ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆34Updated 4 months ago
- an ultra-fast and accurate program for deterministic protein sidechain packing☆27Updated last year
- FreeSASA Python Module☆44Updated 10 months ago
- TMol☆30Updated last week
- ☆25Updated 11 months ago
- ☆47Updated last year
- Tutorial to build AMBER compatable protein+lipid systems☆14Updated 7 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆61Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆36Updated this week
- Automated Adaptive Absolute alchemical Free Energy calculator☆51Updated this week
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆10Updated last week
- ☆29Updated 5 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆19Updated last year
- Thompson Sampling☆49Updated 2 months ago
- ☆19Updated this week
- Software for the prediction of DEER and PRE data from conformational ensembles.☆11Updated 2 weeks ago