KULL-Centre / DEERpredict
Software for the prediction of DEER and PRE data from conformational ensembles.
☆12Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for DEERpredict
- ☆29Updated last month
- ☆62Updated 4 months ago
- Python code for generating Boresch restraints from MD simulations☆18Updated 2 years ago
- ☆25Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆14Updated 4 years ago
- Adding hydrogens to molecular models☆36Updated 2 weeks ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- ☆53Updated last year
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆16Updated 4 years ago
- Force Fields☆54Updated last week
- ☆25Updated 10 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- ☆32Updated 2 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated 2 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated this week
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 2 weeks ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- ☆18Updated 3 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
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆31Updated this week
- A python module to plot secondary structure schemes☆25Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆15Updated 2 weeks ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆27Updated 2 years ago