MobleyLab / Training
Lab policies, training, style guides, etc.
☆35Updated 7 months ago
Related projects ⓘ
Alternatives and complementary repositories for Training
- ☆39Updated last year
- ☆32Updated 2 months ago
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated this week
- Collection of Python scripts to setup and run simulations with OpenMM☆14Updated 4 years ago
- ☆18Updated 3 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆31Updated this week
- Python code for generating Boresch restraints from MD simulations☆18Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- Stable version of MCCE.☆10Updated last month
- ☆35Updated last year
- VMD Audio/Text control with natural language☆18Updated 3 years ago
- A collections of scripts for working molecular dynamics simulations☆40Updated 5 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- Software for the prediction of DEER and PRE data from conformational ensembles.☆12Updated 2 months ago
- ☆41Updated 2 years ago
- The MDAnalysis Toolkits Registry☆17Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆17Updated 2 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆50Updated 3 weeks ago
- Cloud-based Drug Binding Structure Prediction☆33Updated 2 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last year
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆16Updated 4 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆30Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated this week
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- ☆29Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago