ksy141 / mstoolLinks
Multiscale Simulation Tool for Backmapping
☆17Updated 3 months ago
Alternatives and similar repositories for mstool
Users that are interested in mstool are comparing it to the libraries listed below
Sorting:
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 3 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆12Updated 3 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆14Updated 2 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated 2 weeks ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated last week
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- A tutorials suite for BioSimSpace.☆25Updated last month
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆12Updated 2 weeks ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Automatic CHARMM-GUI browser interaction with Python☆14Updated 2 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ☆12Updated last year
- ☆18Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- ☆25Updated last year
- ☆12Updated last year
- ☆27Updated last year
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆14Updated last year
- Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations☆14Updated last week
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆12Updated 9 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated 3 weeks ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year