ksy141 / mstoolLinks
Multiscale Simulation Tool for Backmapping
☆22Updated this week
Alternatives and similar repositories for mstool
Users that are interested in mstool are comparing it to the libraries listed below
Sorting:
- A tutorials suite for BioSimSpace.☆34Updated 3 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Updated 10 months ago
- Free Parametrization for Small Molecules☆50Updated last week
- Weighted Ensemble Data Analysis and Plotting☆25Updated 2 months ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆11Updated 2 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Updated 9 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 10 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Updated this week
- Automatic CHARMM-GUI browser interaction with Python☆18Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated last month
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 11 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 3 years ago
- ☆27Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- ☆13Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Updated last year
- ☆18Updated 4 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆32Updated 2 weeks ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆14Updated last week
- Computation of the drug-target relative residence times from RAMD simulations☆21Updated last year
- ☆41Updated 3 weeks ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆13Updated 2 years ago