samuelmurail / SST2Links
SST2 implementation in openmm
☆19Updated 3 weeks ago
Alternatives and similar repositories for SST2
Users that are interested in SST2 are comparing it to the libraries listed below
Sorting:
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated last week
- Force Fields☆68Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 3 months ago
- ☆32Updated 2 years ago
- ☆69Updated 2 years ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 4 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆80Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- ☆70Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆92Updated 6 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- ☆15Updated 3 weeks ago
- A tutorials suite for BioSimSpace.☆34Updated 3 months ago
- ☆44Updated last year
- Computation of the drug-target relative residence times from RAMD simulations☆21Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Updated this week
- ☆35Updated last year
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Updated 4 years ago
- Fully automated high-throughput MD pipeline☆88Updated last week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆26Updated 2 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆52Updated last month
- Entropy from PDB conformational ensembles☆13Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆43Updated last year
- ☆25Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 3 months ago
- The public versio☆82Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 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…☆32Updated 8 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago