CompBiochBiophLab / sbm-openmmLinks
Python library to run structure based model (SBM) simulations using the OpenMM toolkit
☆23Updated 3 weeks ago
Alternatives and similar repositories for sbm-openmm
Users that are interested in sbm-openmm are comparing it to the libraries listed below
Sorting:
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆46Updated this week
- ☆40Updated 2 years ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆24Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- MMTSB Tool Set☆33Updated last week
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Updated last month
- ☆29Updated 9 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Updated last month
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ☆47Updated last week
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Updated last month
- Analysis of contacts in molecular dynamics trajectories☆45Updated 6 years ago
- ☆32Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28Updated 5 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated last week
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 6 months ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Weighted Ensemble Data Analysis and Plotting☆25Updated last month
- ☆32Updated last year
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆18Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- ☆24Updated 7 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Contact map analysis for biomolecules; based on MDTraj☆48Updated last week
- a VMD plugin for binding affinity prediction using end-point free energy methods☆28Updated 9 years ago
- Fully automated high-throughput MD pipeline☆88Updated last week