MiaoLab20 / DBMDLinks
Deep Boosted Molecular Dynamics
☆13Updated last year
Alternatives and similar repositories for DBMD
Users that are interested in DBMD are comparing it to the libraries listed below
Sorting:
- Free Parametrization for Small Molecules☆47Updated 2 weeks ago
- ☆14Updated 10 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated 3 weeks ago
- ☆13Updated 3 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆32Updated last month
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆41Updated last month
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- ☆31Updated last year
- ☆30Updated 2 years ago
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆16Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated 2 years ago
- A tutorials suite for BioSimSpace.☆28Updated this week
- Tool to predict water molecules placement and energy in ligand binding sites☆33Updated last month
- Weighted Ensemble Data Analysis and Plotting☆24Updated 4 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆22Updated 3 weeks ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated last month
- ☆25Updated last year
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆18Updated 2 years ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- ☆39Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆54Updated 6 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month